{ "openapi": "3.0.3", "info": { "title": "ChEMBL Data REST API", "description": "ChEMBL is a manually curated database of bioactive molecules with drug-like properties, maintained by the EMBL-EBI. This REST API provides programmatic access to bioactive molecules, drug targets, bioactivity measurements, approved drugs, assay data, and clinical trial compound information. ChEMBL_37 contains over 2.9 million distinct compounds, 24.5 million activities, and 18,552 targets.", "version": "ChEMBL_37", "contact": { "name": "ChEMBL Team", "email": "chembl-help@ebi.ac.uk", "url": "https://www.ebi.ac.uk/chembl/" }, "license": { "name": "Creative Commons Attribution-ShareAlike 3.0 Unported", "url": "https://creativecommons.org/licenses/by-sa/3.0/" }, "termsOfService": "https://www.ebi.ac.uk/about/terms-of-use/", "x-logo": { "url": "https://www.ebi.ac.uk/chembl/static/chembl/img/chembl_logo.png" } }, "servers": [ { "url": "https://www.ebi.ac.uk/chembl/api/data", "description": "ChEMBL Production API Server" } ], "externalDocs": { "description": "ChEMBL Web Services Documentation", "url": "https://chembl.gitbook.io/chembl-interface-documentation/web-services/chembl-data-web-services" }, "tags": [ { "name": "Activity", "description": "Activity values recorded in assays, linking molecules to targets with quantitative bioactivity measurements." }, { "name": "Assay", "description": "Experimental protocols and result details from source documents and datasets." }, { "name": "Molecule", "description": "Chemical molecules including properties, structural representations, synonyms, and drug-like properties." }, { "name": "Target", "description": "Protein and non-protein targets defined in assays." }, { "name": "Drug", "description": "Approved drug information including applicants, patent numbers, and research codes." }, { "name": "Drug Indication", "description": "Drug-disease associations with clinical trial and regulatory references." }, { "name": "Drug Warning", "description": "Safety information for withdrawn or black-box warned drugs." }, { "name": "Mechanism", "description": "Mechanism of action information for approved drugs." }, { "name": "Compound Record", "description": "Occurrence of a compound in a specific source document." }, { "name": "Document", "description": "Source documents and datasets from which assay data is derived." }, { "name": "ATC Classification", "description": "WHO Anatomical Therapeutic Chemical classification for drugs." }, { "name": "Binding Site", "description": "Target binding site definitions used in assays." }, { "name": "Biotherapeutic", "description": "Biotherapeutic molecules including HELM notation and sequence data." }, { "name": "Cell Line", "description": "Cell line information used in assays." }, { "name": "Similarity", "description": "Molecule similarity searching using Tanimoto coefficient." }, { "name": "Substructure", "description": "Molecular substructure searching." }, { "name": "Status", "description": "API operational status and ChEMBL database version information." } ], "paths": { "/activity": { "get": { "tags": ["Activity"], "summary": "List activities", "description": "Retrieve a paginated list of activity records. Activities link molecules to targets with quantitative bioactivity measurements (IC50, Ki, EC50, etc.).", "operationId": "listActivities", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by ChEMBL ID of the compound", "schema": {"type": "string", "example": "CHEMBL25"} }, { "name": "target_chembl_id", "in": "query", "description": "Filter by ChEMBL ID of the target", "schema": {"type": "string", "example": "CHEMBL301"} }, { "name": "assay_chembl_id", "in": "query", "description": "Filter by ChEMBL ID of the assay", "schema": {"type": "string"} }, { "name": "standard_type", "in": "query", "description": "Filter by activity type (e.g., IC50, Ki, EC50, Kd)", "schema": {"type": "string", "example": "IC50"} }, { "name": "standard_value__lte", "in": "query", "description": "Filter by standard value less than or equal to", "schema": {"type": "number"} }, { "name": "standard_value__gte", "in": "query", "description": "Filter by standard value greater than or equal to", "schema": {"type": "number"} }, { "name": "assay_type", "in": "query", "description": "Filter by assay type (B=Binding, F=Functional, A=ADME, T=Toxicity, P=Physicochemical, U=Unclassified)", "schema": {"type": "string", "enum": ["B","F","A","T","P","U"]} } ], "responses": { "200": { "description": "Successful response with paginated list of activities", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "activities": { "type": "array", "items": {"$ref": "#/components/schemas/Activity"} } } } } } }, "400": {"$ref": "#/components/responses/BadRequest"}, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/activity/{activity_id}": { "get": { "tags": ["Activity"], "summary": "Get activity by ID", "description": "Retrieve a single activity record by its unique activity ID.", "operationId": "getActivity", "parameters": [ { "name": "activity_id", "in": "path", "required": true, "description": "Unique numeric activity ID", "schema": {"type": "integer", "example": 31863} }, {"$ref": "#/components/parameters/format"} ], "responses": { "200": { "description": "Activity record", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Activity"} } } }, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/activity/search": { "get": { "tags": ["Activity"], "summary": "Search activities", "description": "Full-text search for activities using query string.", "operationId": "searchActivities", "parameters": [ { "name": "q", "in": "query", "required": true, "description": "Search query string", "schema": {"type": "string"} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Search results", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "activities": { "type": "array", "items": {"$ref": "#/components/schemas/Activity"} } } } } } } } } }, "/assay": { "get": { "tags": ["Assay"], "summary": "List assays", "description": "Retrieve a paginated list of assays. Each assay describes an experimental protocol and associated results from source documents.", "operationId": "listAssays", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "assay_chembl_id", "in": "query", "description": "Filter by ChEMBL assay ID", "schema": {"type": "string"} }, { "name": "assay_type", "in": "query", "description": "Filter by assay type", "schema": {"type": "string", "enum": ["B","F","A","T","P","U"]} }, { "name": "target_chembl_id", "in": "query", "description": "Filter by target ChEMBL ID", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of assays", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "assays": { "type": "array", "items": {"$ref": "#/components/schemas/Assay"} } } } } } }, "400": {"$ref": "#/components/responses/BadRequest"}, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/assay/{assay_chembl_id}": { "get": { "tags": ["Assay"], "summary": "Get assay by ChEMBL ID", "description": "Retrieve a single assay by its ChEMBL ID.", "operationId": "getAssay", "parameters": [ { "name": "assay_chembl_id", "in": "path", "required": true, "description": "ChEMBL ID of the assay", "schema": {"type": "string", "example": "CHEMBL1909072"} }, {"$ref": "#/components/parameters/format"} ], "responses": { "200": { "description": "Assay record", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Assay"} } } }, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/molecule": { "get": { "tags": ["Molecule"], "summary": "List molecules", "description": "Retrieve a paginated list of molecules. Includes chemical properties, structural representations (SMILES, InChI), synonyms, and drug-like properties.", "operationId": "listMolecules", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by ChEMBL molecule ID", "schema": {"type": "string", "example": "CHEMBL25"} }, { "name": "pref_name", "in": "query", "description": "Filter by preferred molecule name", "schema": {"type": "string", "example": "ASPIRIN"} }, { "name": "max_phase", "in": "query", "description": "Filter by maximum clinical development phase (4 = approved)", "schema": {"type": "integer", "enum": [0, 1, 2, 3, 4]} }, { "name": "molecule_type", "in": "query", "description": "Filter by molecule type", "schema": {"type": "string", "example": "Small molecule"} }, { "name": "therapeutic_flag", "in": "query", "description": "Filter for molecules with therapeutic applications", "schema": {"type": "boolean"} }, { "name": "withdrawn_flag", "in": "query", "description": "Filter for withdrawn drugs", "schema": {"type": "boolean"} } ], "responses": { "200": { "description": "Paginated list of molecules", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "molecules": { "type": "array", "items": {"$ref": "#/components/schemas/Molecule"} } } } } } }, "400": {"$ref": "#/components/responses/BadRequest"}, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/molecule/{molecule_chembl_id}": { "get": { "tags": ["Molecule"], "summary": "Get molecule by ChEMBL ID", "description": "Retrieve a single molecule record by its ChEMBL ID.", "operationId": "getMolecule", "parameters": [ { "name": "molecule_chembl_id", "in": "path", "required": true, "description": "ChEMBL ID of the molecule", "schema": {"type": "string", "example": "CHEMBL25"} }, {"$ref": "#/components/parameters/format"} ], "responses": { "200": { "description": "Molecule record", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Molecule"} } } }, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/molecule/search": { "get": { "tags": ["Molecule"], "summary": "Search molecules", "description": "Full-text search for molecules by name, synonym, or other text fields.", "operationId": "searchMolecules", "parameters": [ { "name": "q", "in": "query", "required": true, "description": "Search query string (molecule name, synonym, etc.)", "schema": {"type": "string", "example": "aspirin"} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Search results", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "molecules": { "type": "array", "items": {"$ref": "#/components/schemas/Molecule"} } } } } } } } } }, "/target": { "get": { "tags": ["Target"], "summary": "List targets", "description": "Retrieve a paginated list of targets. Targets can be single proteins, protein complexes, organisms, cell lines, or other biological entities.", "operationId": "listTargets", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "target_chembl_id", "in": "query", "description": "Filter by target ChEMBL ID", "schema": {"type": "string", "example": "CHEMBL301"} }, { "name": "target_type", "in": "query", "description": "Filter by target type (e.g., SINGLE PROTEIN, PROTEIN COMPLEX)", "schema": {"type": "string", "example": "SINGLE PROTEIN"} }, { "name": "organism", "in": "query", "description": "Filter by organism (e.g., Homo sapiens)", "schema": {"type": "string", "example": "Homo sapiens"} }, { "name": "pref_name", "in": "query", "description": "Filter by preferred target name", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of targets", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "targets": { "type": "array", "items": {"$ref": "#/components/schemas/Target"} } } } } } }, "400": {"$ref": "#/components/responses/BadRequest"}, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/target/{target_chembl_id}": { "get": { "tags": ["Target"], "summary": "Get target by ChEMBL ID", "description": "Retrieve a single target record by its ChEMBL ID.", "operationId": "getTarget", "parameters": [ { "name": "target_chembl_id", "in": "path", "required": true, "description": "ChEMBL ID of the target", "schema": {"type": "string", "example": "CHEMBL301"} }, {"$ref": "#/components/parameters/format"} ], "responses": { "200": { "description": "Target record", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Target"} } } }, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/target/search": { "get": { "tags": ["Target"], "summary": "Search targets", "description": "Full-text search for targets by name or other text fields.", "operationId": "searchTargets", "parameters": [ { "name": "q", "in": "query", "required": true, "description": "Search query string", "schema": {"type": "string", "example": "kinase"} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Search results", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "targets": { "type": "array", "items": {"$ref": "#/components/schemas/Target"} } } } } } } } } }, "/drug": { "get": { "tags": ["Drug"], "summary": "List approved drugs", "description": "Retrieve a paginated list of approved drugs with information on applicants, patent numbers, research codes, and regulatory data.", "operationId": "listDrugs", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by molecule ChEMBL ID", "schema": {"type": "string"} }, { "name": "applicants", "in": "query", "description": "Filter by drug applicant name", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of drugs", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "drugs": { "type": "array", "items": {"$ref": "#/components/schemas/Drug"} } } } } } }, "400": {"$ref": "#/components/responses/BadRequest"}, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/drug_indication": { "get": { "tags": ["Drug Indication"], "summary": "List drug indications", "description": "Retrieve drug-disease associations with clinical trial phase information and regulatory references.", "operationId": "listDrugIndications", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by molecule ChEMBL ID", "schema": {"type": "string", "example": "CHEMBL25"} }, { "name": "max_phase_for_ind", "in": "query", "description": "Filter by maximum clinical phase for the indication", "schema": {"type": "integer"} } ], "responses": { "200": { "description": "Paginated list of drug indications", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "drug_indications": { "type": "array", "items": {"$ref": "#/components/schemas/DrugIndication"} } } } } } } } } }, "/drug_warning": { "get": { "tags": ["Drug Warning"], "summary": "List drug warnings", "description": "Retrieve safety information for drugs that have been withdrawn or carry black-box warnings.", "operationId": "listDrugWarnings", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by molecule ChEMBL ID", "schema": {"type": "string"} }, { "name": "warning_type", "in": "query", "description": "Filter by warning type", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of drug warnings", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "drug_warnings": { "type": "array", "items": {"$ref": "#/components/schemas/DrugWarning"} } } } } } } } } }, "/mechanism": { "get": { "tags": ["Mechanism"], "summary": "List mechanisms of action", "description": "Retrieve mechanism of action information for approved drugs, including target, action type, and selectivity.", "operationId": "listMechanisms", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by molecule ChEMBL ID", "schema": {"type": "string"} }, { "name": "target_chembl_id", "in": "query", "description": "Filter by target ChEMBL ID", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of drug mechanisms", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "mechanisms": { "type": "array", "items": {"$ref": "#/components/schemas/Mechanism"} } } } } } } } } }, "/similarity/{smiles}/{similarity}": { "get": { "tags": ["Similarity"], "summary": "Similarity search by SMILES", "description": "Search for molecules similar to a given SMILES string using Tanimoto coefficient. Returns molecules above the specified similarity threshold.", "operationId": "similaritySearch", "parameters": [ { "name": "smiles", "in": "path", "required": true, "description": "SMILES string of the query molecule (URL-encoded)", "schema": {"type": "string", "example": "CC(=O)Oc1ccccc1C(=O)O"} }, { "name": "similarity", "in": "path", "required": true, "description": "Minimum Tanimoto similarity score (40-100)", "schema": {"type": "integer", "minimum": 40, "maximum": 100, "example": 70} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Similar molecules above the specified threshold", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "molecules": { "type": "array", "items": {"$ref": "#/components/schemas/Molecule"} } } } } } } } } }, "/substructure/{smiles}": { "get": { "tags": ["Substructure"], "summary": "Substructure search", "description": "Search for molecules containing a given SMILES substructure.", "operationId": "substructureSearch", "parameters": [ { "name": "smiles", "in": "path", "required": true, "description": "SMILES string representing the substructure query (URL-encoded)", "schema": {"type": "string", "example": "c1ccccc1"} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Molecules containing the query substructure", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "molecules": { "type": "array", "items": {"$ref": "#/components/schemas/Molecule"} } } } } } } } } }, "/image/{molecule_chembl_id}": { "get": { "tags": ["Molecule"], "summary": "Get molecule structure image", "description": "Retrieve an SVG structural image for a given molecule.", "operationId": "getMoleculeImage", "parameters": [ { "name": "molecule_chembl_id", "in": "path", "required": true, "description": "ChEMBL ID of the molecule", "schema": {"type": "string", "example": "CHEMBL25"} }, { "name": "dimensions", "in": "query", "description": "Image dimensions in pixels (e.g., 500 for 500x500)", "schema": {"type": "integer", "default": 500} }, { "name": "ignore_coords", "in": "query", "description": "Ignore existing coordinates and recalculate layout", "schema": {"type": "boolean", "default": false} } ], "responses": { "200": { "description": "SVG structure image", "content": { "image/svg+xml": { "schema": {"type": "string", "format": "binary"} } } }, "404": {"$ref": "#/components/responses/NotFound"} } } }, "/atc_class": { "get": { "tags": ["ATC Classification"], "summary": "List ATC classifications", "description": "Retrieve WHO Anatomical Therapeutic Chemical (ATC) classification records.", "operationId": "listAtcClasses", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "who_atc_code", "in": "query", "description": "Filter by ATC code", "schema": {"type": "string", "example": "A10BA02"} } ], "responses": { "200": { "description": "Paginated list of ATC classifications", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "atc_classifications": { "type": "array", "items": {"$ref": "#/components/schemas/AtcClass"} } } } } } } } } }, "/binding_site": { "get": { "tags": ["Binding Site"], "summary": "List binding sites", "description": "Retrieve target binding site definitions used in assays.", "operationId": "listBindingSites", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Paginated list of binding sites", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "binding_sites": { "type": "array", "items": {"$ref": "#/components/schemas/BindingSite"} } } } } } } } } }, "/cell_line": { "get": { "tags": ["Cell Line"], "summary": "List cell lines", "description": "Retrieve cell line information used in assays.", "operationId": "listCellLines", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "cell_name", "in": "query", "description": "Filter by cell line name", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of cell lines", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "cell_lines": { "type": "array", "items": {"$ref": "#/components/schemas/CellLine"} } } } } } } } } }, "/chembl_id_lookup": { "get": { "tags": ["Status"], "summary": "ChEMBL ID lookup", "description": "Identify the entity type (molecule, assay, target, document, etc.) for a given ChEMBL ID.", "operationId": "chemblIdLookup", "parameters": [ { "name": "chembl_id", "in": "query", "description": "ChEMBL ID to look up", "schema": {"type": "string", "example": "CHEMBL25"} }, {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "ChEMBL ID lookup result", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "chembl_id_lookups": { "type": "array", "items": { "type": "object", "properties": { "chembl_id": {"type": "string"}, "entity_type": {"type": "string"}, "resource_url": {"type": "string"}, "status": {"type": "string"} } } } } } } } } } } }, "/document": { "get": { "tags": ["Document"], "summary": "List documents", "description": "Retrieve source documents and datasets from which assay data is derived.", "operationId": "listDocuments", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "journal", "in": "query", "description": "Filter by journal abbreviation", "schema": {"type": "string"} }, { "name": "year", "in": "query", "description": "Filter by publication year", "schema": {"type": "integer"} } ], "responses": { "200": { "description": "Paginated list of documents", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "documents": { "type": "array", "items": {"$ref": "#/components/schemas/Document"} } } } } } } } } }, "/compound_record": { "get": { "tags": ["Compound Record"], "summary": "List compound records", "description": "Retrieve compound records representing the occurrence of a compound in a specific document.", "operationId": "listCompoundRecords", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "molecule_chembl_id", "in": "query", "description": "Filter by molecule ChEMBL ID", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of compound records", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "compound_records": { "type": "array", "items": {"$ref": "#/components/schemas/CompoundRecord"} } } } } } } } } }, "/go_slim": { "get": { "tags": ["Target"], "summary": "List GO slim classifications", "description": "Retrieve gene ontology slim classifications used to annotate targets.", "operationId": "listGoSlim", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Paginated list of GO slim entries", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "go_slims": { "type": "array", "items": {"$ref": "#/components/schemas/GoSlim"} } } } } } } } } }, "/metabolism": { "get": { "tags": ["Drug"], "summary": "List metabolism data", "description": "Retrieve metabolic pathway data with substrate, product, and enzyme references.", "operationId": "listMetabolism", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "substrate_molecule_chembl_id", "in": "query", "description": "Filter by substrate molecule ChEMBL ID", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of metabolism records", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "metabolisms": { "type": "array", "items": {"$ref": "#/components/schemas/Metabolism"} } } } } } } } } }, "/protein_class": { "get": { "tags": ["Target"], "summary": "List protein classifications", "description": "Retrieve hierarchical protein family classification information for targets.", "operationId": "listProteinClasses", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Paginated list of protein classifications", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "protein_classifications": { "type": "array", "items": {"$ref": "#/components/schemas/ProteinClass"} } } } } } } } } }, "/tissue": { "get": { "tags": ["Target"], "summary": "List tissues", "description": "Retrieve tissue classification information.", "operationId": "listTissues", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"}, { "name": "pref_name", "in": "query", "description": "Filter by tissue preferred name", "schema": {"type": "string"} } ], "responses": { "200": { "description": "Paginated list of tissues", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "tissues": { "type": "array", "items": {"$ref": "#/components/schemas/Tissue"} } } } } } } } } }, "/xref_source": { "get": { "tags": ["Molecule"], "summary": "List cross-reference sources", "description": "Retrieve cross-reference source definitions for external chemical and biological databases.", "operationId": "listXrefSources", "parameters": [ {"$ref": "#/components/parameters/format"}, {"$ref": "#/components/parameters/limit"}, {"$ref": "#/components/parameters/offset"} ], "responses": { "200": { "description": "Paginated list of cross-reference sources", "content": { "application/json": { "schema": { "type": "object", "properties": { "meta": {"$ref": "#/components/schemas/Meta"}, "xref_sources": { "type": "array", "items": { "type": "object", "properties": { "xref_src_db": {"type": "string"}, "xref_src_description": {"type": "string"}, "xref_src_url": {"type": "string", "format": "uri"} } } } } } } } } } } }, "/status": { "get": { "tags": ["Status"], "summary": "Get API status", "description": "Retrieve API operational status and ChEMBL database version information including record counts.", "operationId": "getStatus", "parameters": [ {"$ref": "#/components/parameters/format"} ], "responses": { "200": { "description": "API status information", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Status"} } } } } } } }, "components": { "parameters": { "format": { "name": "format", "in": "query", "description": "Response format", "schema": {"type": "string", "enum": ["json", "xml", "yaml", "jsonp"], "default": "json"} }, "limit": { "name": "limit", "in": "query", "description": "Number of records to return per page (default 20, max 1000)", "schema": {"type": "integer", "default": 20, "maximum": 1000, "minimum": 1} }, "offset": { "name": "offset", "in": "query", "description": "Number of records to skip for pagination", "schema": {"type": "integer", "default": 0, "minimum": 0} } }, "responses": { "BadRequest": { "description": "Bad request - invalid query parameters", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Error"} } } }, "NotFound": { "description": "Resource not found", "content": { "application/json": { "schema": {"$ref": "#/components/schemas/Error"} } } } }, "schemas": { "Meta": { "type": "object", "description": "Pagination metadata for list responses", "properties": { "limit": {"type": "integer", "description": "Number of records returned per page"}, "next": {"type": "string", "nullable": true, "description": "URL for the next page of results"}, "offset": {"type": "integer", "description": "Number of records skipped"}, "previous": {"type": "string", "nullable": true, "description": "URL for the previous page of results"}, "total_count": {"type": "integer", "description": "Total number of records matching the query"} } }, "Error": { "type": "object", "properties": { "error_message": {"type": "string"}, "status": {"type": "string"} } }, "Status": { "type": "object", "description": "API and database status information", "properties": { "status": {"type": "string", "description": "API operational status", "example": "UP"}, "chembl_db_version": {"type": "string", "description": "Current ChEMBL database version", "example": "ChEMBL_37"}, "chembl_release_date": {"type": "string", "format": "date", "description": "Release date of current ChEMBL version"}, "activities": {"type": "integer", "description": "Total number of activity records"}, "compound_records": {"type": "integer", "description": "Total number of compound records"}, "disinct_compounds": {"type": "integer", "description": "Total number of distinct compounds"}, "publications": {"type": "integer", "description": "Total number of source publications"}, "targets": {"type": "integer", "description": "Total number of targets"} } }, "Activity": { "type": "object", "description": "A bioactivity measurement linking a compound to a target through an assay", "properties": { "activity_id": {"type": "integer", "description": "Unique ID for the activity record"}, "assay_chembl_id": {"type": "string", "description": "ChEMBL ID of the assay"}, "assay_description": {"type": "string", "description": "Description of the assay"}, "assay_type": {"type": "string", "description": "Assay type code (B=Binding, F=Functional, A=ADME, T=Toxicity, P=Physicochemical, U=Unclassified)"}, "bao_endpoint": {"type": "string", "description": "BioAssay Ontology (BAO) endpoint term ID"}, "bao_format": {"type": "string", "description": "BioAssay Ontology (BAO) format term ID"}, "bao_label": {"type": "string", "description": "Human-readable BAO endpoint label"}, "canonical_smiles": {"type": "string", "description": "Canonical SMILES representation of the compound"}, "data_validity_comment": {"type": "string", "nullable": true, "description": "Comment on data validity/quality"}, "document_chembl_id": {"type": "string", "description": "ChEMBL ID of the source document"}, "document_journal": {"type": "string", "description": "Journal of the source publication"}, "document_year": {"type": "integer", "nullable": true, "description": "Year of the source publication"}, "molecule_chembl_id": {"type": "string", "description": "ChEMBL ID of the tested compound"}, "pchembl_value": {"type": "number", "nullable": true, "description": "Negative log10 of the molar activity value (-log10 of standard value in M)"}, "relation": {"type": "string", "nullable": true, "description": "Relationship qualifier for the activity value (=, >, <, >=, <=, ~)"}, "standard_flag": {"type": "boolean", "nullable": true, "description": "Whether the activity was standardized"}, "standard_relation": {"type": "string", "nullable": true, "description": "Standardized relationship qualifier"}, "standard_text_value": {"type": "string", "nullable": true, "description": "Standardized text value for non-numeric activities"}, "standard_type": {"type": "string", "nullable": true, "description": "Standardized activity type (e.g., IC50, Ki, EC50, Kd)"}, "standard_units": {"type": "string", "nullable": true, "description": "Standardized units of the activity measurement"}, "standard_value": {"type": "number", "nullable": true, "description": "Standardized numeric activity value"}, "target_chembl_id": {"type": "string", "description": "ChEMBL ID of the biological target"}, "target_organism": {"type": "string", "nullable": true, "description": "Organism of the biological target"}, "target_pref_name": {"type": "string", "nullable": true, "description": "Preferred name of the biological target"}, "target_tax_id": {"type": "string", "nullable": true, "description": "NCBI taxonomy ID of the target organism"}, "type": {"type": "string", "nullable": true, "description": "Original activity type as reported in the source document"}, "units": {"type": "string", "nullable": true, "description": "Original units as reported in the source document"}, "value": {"type": "string", "nullable": true, "description": "Original numeric or text value as reported in the source document"} } }, "Assay": { "type": "object", "description": "An experimental assay describing the protocol used to measure bioactivity", "properties": { "assay_category": {"type": "string", "nullable": true, "description": "Assay category (e.g., screening, confirmatory, summary)"}, "assay_cell_type": {"type": "string", "nullable": true, "description": "Cell type used in the assay"}, "assay_chembl_id": {"type": "string", "description": "Unique ChEMBL ID for the assay"}, "assay_description": {"type": "string", "description": "Description of the assay as curated from the source document"}, "assay_organism": {"type": "string", "nullable": true, "description": "Organism from which the assay target comes"}, "assay_strain": {"type": "string", "nullable": true, "description": "Strain of organism used in the assay"}, "assay_subcellular_fraction": {"type": "string", "nullable": true, "description": "Subcellular fraction used in the assay"}, "assay_tax_id": {"type": "string", "nullable": true, "description": "NCBI taxonomy ID of the assay organism"}, "assay_tissue": {"type": "string", "nullable": true, "description": "Tissue from which the assay is derived"}, "assay_type": {"type": "string", "description": "Assay type code"}, "assay_type_description": {"type": "string", "nullable": true, "description": "Description of the assay type"}, "bao_format": {"type": "string", "nullable": true, "description": "BioAssay Ontology format classification"}, "bao_label": {"type": "string", "nullable": true, "description": "BioAssay Ontology format label"}, "document_chembl_id": {"type": "string", "description": "ChEMBL ID of the source document"}, "relationship_description": {"type": "string", "nullable": true, "description": "Description of the target-assay relationship"}, "relationship_type": {"type": "string", "nullable": true, "description": "Relationship between the assay and its molecular target"}, "src_assay_id": {"type": "string", "nullable": true, "description": "Assay ID from the source database"}, "src_id": {"type": "integer", "nullable": true, "description": "Source database ID"}, "target_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the assay target"}, "tissue_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the tissue"}, "variant_sequence": {"type": "string", "nullable": true, "description": "Sequence mutation information for variant assays"} } }, "MoleculeProperties": { "type": "object", "description": "Calculated physicochemical properties of a molecule", "properties": { "alogp": {"type": "number", "nullable": true, "description": "Calculated ALogP"}, "aromatic_rings": {"type": "integer", "nullable": true, "description": "Number of aromatic rings"}, "cx_logd": {"type": "number", "nullable": true, "description": "ChemAxon LogD at pH 7.4"}, "cx_logp": {"type": "number", "nullable": true, "description": "ChemAxon LogP"}, "cx_most_apka": {"type": "number", "nullable": true, "description": "Most acidic pKa (ChemAxon)"}, "cx_most_bpka": {"type": "number", "nullable": true, "description": "Most basic pKa (ChemAxon)"}, "full_molformula": {"type": "string", "nullable": true, "description": "Molecular formula including all salt and solvent components"}, "full_mwt": {"type": "number", "nullable": true, "description": "Molecular weight of parent plus all salt and solvent components"}, "hba": {"type": "integer", "nullable": true, "description": "Number of hydrogen bond acceptors (Lipinski definition)"}, "hba_lipinski": {"type": "integer", "nullable": true, "description": "Number of hydrogen bond acceptors (Lipinski HBA definition)"}, "hbd": {"type": "integer", "nullable": true, "description": "Number of hydrogen bond donors (Lipinski definition)"}, "hbd_lipinski": {"type": "integer", "nullable": true, "description": "Number of hydrogen bond donors (Lipinski HBD definition)"}, "heavy_atoms": {"type": "integer", "nullable": true, "description": "Number of heavy (non-hydrogen) atoms"}, "molecular_species": {"type": "string", "nullable": true, "description": "Classification of the molecular species (ACID, BASE, NEUTRAL, ZWITTERION)"}, "mw_freebase": {"type": "number", "nullable": true, "description": "Molecular weight of the freebase/parent form"}, "mw_monoisotopic": {"type": "number", "nullable": true, "description": "Monoisotopic molecular weight"}, "np_likeness_score": {"type": "number", "nullable": true, "description": "Natural product-likeness score"}, "num_lipinski_ro5_violations": {"type": "integer", "nullable": true, "description": "Number of violations of Lipinski's Rule of Five"}, "num_ro5_violations": {"type": "integer", "nullable": true, "description": "Number of Lipinski Rule of Five violations"}, "psa": {"type": "number", "nullable": true, "description": "Polar surface area"}, "qed_weighted": {"type": "number", "nullable": true, "description": "Quantitative Estimate of Drug-likeness (QED) score"}, "ro3_pass": {"type": "string", "nullable": true, "description": "Indicates whether the compound satisfies the Rule of Three (fragment-like)"}, "rtb": {"type": "integer", "nullable": true, "description": "Number of rotatable bonds"} } }, "MoleculeStructures": { "type": "object", "description": "Structural representations of a molecule", "properties": { "canonical_smiles": {"type": "string", "nullable": true, "description": "Canonical SMILES representation"}, "molfile": {"type": "string", "nullable": true, "description": "MDL/Symyx molfile structure representation"}, "standard_inchi": {"type": "string", "nullable": true, "description": "Standard InChI representation"}, "standard_inchi_key": {"type": "string", "nullable": true, "description": "Standard InChIKey (27-character hash)"} } }, "Molecule": { "type": "object", "description": "A chemical molecule in the ChEMBL database", "properties": { "molecule_chembl_id": {"type": "string", "description": "Unique ChEMBL ID for the molecule", "example": "CHEMBL25"}, "pref_name": {"type": "string", "nullable": true, "description": "Preferred name for the molecule", "example": "ASPIRIN"}, "max_phase": {"type": "number", "nullable": true, "description": "Maximum clinical development phase (4 = approved, null = not progressed)"}, "molecule_type": {"type": "string", "nullable": true, "description": "Type of molecule (Small molecule, Protein, Antibody, Oligosaccharide, Oligonucleotide, Cell, Unknown)"}, "structure_type": {"type": "string", "nullable": true, "description": "Indicates structure type (MOL, SEQ, NONE)"}, "chirality": {"type": "integer", "nullable": true, "description": "Chirality: -1=not defined, 0=racemic, 1=single stereoisomer, 2=achiral molecule"}, "natural_product": {"type": "integer", "nullable": true, "description": "Natural product flag (1=natural product derived)"}, "first_approval": {"type": "integer", "nullable": true, "description": "Year of earliest known approval"}, "first_in_class": {"type": "integer", "nullable": true, "description": "First in class flag (1=first compound of its class)"}, "oral": {"type": "boolean", "nullable": true, "description": "Oral administration route"}, "parenteral": {"type": "boolean", "nullable": true, "description": "Parenteral administration route"}, "topical": {"type": "boolean", "nullable": true, "description": "Topical administration route"}, "black_box_warning": {"type": "integer", "nullable": true, "description": "Black box warning flag (1=has black box warning)"}, "therapeutic_flag": {"type": "boolean", "nullable": true, "description": "Therapeutic application flag"}, "withdrawn_flag": {"type": "boolean", "nullable": true, "description": "Withdrawn from market in at least one country"}, "prodrug": {"type": "integer", "nullable": true, "description": "Prodrug flag (1=is a prodrug)"}, "inorganic_flag": {"type": "integer", "nullable": true, "description": "Inorganic molecule flag"}, "usan_year": {"type": "integer", "nullable": true, "description": "Year of USAN/INN name application"}, "usan_stem": {"type": "string", "nullable": true, "description": "USAN stem"}, "usan_stem_definition": {"type": "string", "nullable": true, "description": "Definition of the USAN stem"}, "molecule_properties": {"$ref": "#/components/schemas/MoleculeProperties"}, "molecule_structures": {"$ref": "#/components/schemas/MoleculeStructures"}, "molecule_synonyms": { "type": "array", "items": { "type": "object", "properties": { "molecule_synonym": {"type": "string"}, "syn_type": {"type": "string"}, "synonyms": {"type": "string"} } }, "description": "List of synonyms and trade names" }, "atc_classifications": { "type": "array", "items": {"type": "string"}, "description": "ATC classification codes" } } }, "TargetComponent": { "type": "object", "description": "A component (protein sequence) of a target", "properties": { "accession": {"type": "string", "description": "UniProt accession number"}, "component_description": {"type": "string", "nullable": true}, "component_id": {"type": "integer"}, "component_type": {"type": "string", "description": "Component type (PROTEIN, DNA, RNA)"}, "relationship": {"type": "string", "description": "Relationship of this component to the target"}, "target_component_id": {"type": "integer"} } }, "Target": { "type": "object", "description": "A biological target in ChEMBL", "properties": { "target_chembl_id": {"type": "string", "description": "Unique ChEMBL ID for the target", "example": "CHEMBL301"}, "pref_name": {"type": "string", "description": "Preferred target name"}, "target_type": {"type": "string", "description": "Target type (e.g., SINGLE PROTEIN, PROTEIN COMPLEX, ORGANISM, CELL-LINE)"}, "organism": {"type": "string", "nullable": true, "description": "Source organism of the target"}, "tax_id": {"type": "integer", "nullable": true, "description": "NCBI taxonomy ID of the target organism"}, "species_group_flag": {"type": "boolean", "nullable": true, "description": "Indicates target represents a group of species"}, "score": {"type": "number", "nullable": true, "description": "Relevance score for search results"}, "target_components": { "type": "array", "items": {"$ref": "#/components/schemas/TargetComponent"}, "description": "Protein components making up this target" }, "cross_references": { "type": "array", "items": { "type": "object", "properties": { "xref_id": {"type": "string"}, "xref_name": {"type": "string"}, "xref_src": {"type": "string"} } }, "description": "Cross-references to external databases (UniProt, Ensembl, etc.)" } } }, "Drug": { "type": "object", "description": "An approved drug with regulatory and patent information", "properties": { "molecule_chembl_id": {"type": "string", "description": "ChEMBL ID of the drug molecule"}, "applicants": {"type": "string", "nullable": true, "description": "Drug applicant/manufacturer name"}, "atc_classification": {"type": "string", "nullable": true, "description": "ATC classification code"}, "availability_type": {"type": "integer", "nullable": true, "description": "Availability type (0=discontinued, 1=prescription only, 2=over-the-counter)"}, "biotherapeutic": {"type": "object", "nullable": true}, "black_box": {"type": "integer", "nullable": true, "description": "Black box warning flag"}, "chirality": {"type": "integer", "nullable": true}, "development_phase": {"type": "integer", "nullable": true}, "drug_type": {"type": "integer", "nullable": true}, "first_approval": {"type": "integer", "nullable": true}, "helm_notation": {"type": "string", "nullable": true}, "indication_class": {"type": "string", "nullable": true}, "molecule_properties": {"$ref": "#/components/schemas/MoleculeProperties"}, "molecule_structures": {"$ref": "#/components/schemas/MoleculeStructures"}, "molecule_synonyms": {"type": "array", "items": {"type": "object"}}, "natural_product": {"type": "integer", "nullable": true}, "oral": {"type": "boolean", "nullable": true}, "parenteral": {"type": "boolean", "nullable": true}, "patent_expire_date": {"type": "string", "nullable": true, "format": "date"}, "pref_name": {"type": "string", "nullable": true}, "prodrug": {"type": "integer", "nullable": true}, "research_codes": {"type": "array", "items": {"type": "string"}, "nullable": true}, "sc_patent": {"type": "string", "nullable": true}, "synonyms": {"type": "array", "items": {"type": "string"}}, "topical": {"type": "boolean", "nullable": true}, "usan_stem": {"type": "string", "nullable": true}, "usan_year": {"type": "integer", "nullable": true}, "withdrawn_class": {"type": "string", "nullable": true}, "withdrawn_country": {"type": "string", "nullable": true}, "withdrawn_flag": {"type": "boolean", "nullable": true}, "withdrawn_reason": {"type": "string", "nullable": true}, "withdrawn_year": {"type": "integer", "nullable": true} } }, "DrugIndication": { "type": "object", "description": "Association between a drug and a disease indication", "properties": { "drugind_id": {"type": "integer", "description": "Unique ID for the drug indication record"}, "efo_id": {"type": "string", "nullable": true, "description": "EFO (Experimental Factor Ontology) term ID"}, "efo_term": {"type": "string", "nullable": true, "description": "EFO ontology term for the disease/indication"}, "indication_refs": { "type": "array", "items": { "type": "object", "properties": { "ref_id": {"type": "string"}, "ref_type": {"type": "string"}, "ref_url": {"type": "string"} } } }, "max_phase_for_ind": {"type": "number", "nullable": true, "description": "Maximum clinical phase reached for this specific indication"}, "mesh_heading": {"type": "string", "nullable": true, "description": "MeSH heading for the disease indication"}, "mesh_id": {"type": "string", "nullable": true, "description": "MeSH term ID"}, "molecule_chembl_id": {"type": "string", "description": "ChEMBL ID of the drug"} } }, "DrugWarning": { "type": "object", "description": "Safety warning information for a drug", "properties": { "warning_id": {"type": "integer", "description": "Unique ID for the warning record"}, "efo_id": {"type": "string", "nullable": true}, "efo_term": {"type": "string", "nullable": true}, "molecule_chembl_id": {"type": "string", "description": "ChEMBL ID of the drug"}, "parent_molecule_chembl_id": {"type": "string", "nullable": true}, "warning_class": {"type": "string", "nullable": true, "description": "Class of the drug warning"}, "warning_country": {"type": "string", "nullable": true, "description": "Country where the warning applies"}, "warning_refs": {"type": "array", "items": {"type": "object"}}, "warning_type": {"type": "string", "nullable": true, "description": "Type of warning (e.g., BLACK BOX WARNING, WITHDRAWN)"}, "warning_year": {"type": "integer", "nullable": true, "description": "Year the warning was issued"} } }, "Mechanism": { "type": "object", "description": "Mechanism of action for an approved drug", "properties": { "mec_id": {"type": "integer", "description": "Unique ID for the mechanism record"}, "action_type": {"type": "string", "nullable": true, "description": "Action type (e.g., INHIBITOR, AGONIST, ANTAGONIST, MODULATOR)"}, "binding_site_comment": {"type": "string", "nullable": true}, "direct_interaction": {"type": "boolean", "nullable": true, "description": "Indicates a direct interaction with the target"}, "disease_efficacy": {"type": "boolean", "nullable": true, "description": "Indicates the mechanism is responsible for clinical efficacy"}, "mechanism_comment": {"type": "string", "nullable": true}, "mechanism_of_action": {"type": "string", "nullable": true, "description": "Free-text description of the mechanism of action"}, "molecular_mechanism": {"type": "boolean", "nullable": true}, "molecule_chembl_id": {"type": "string", "description": "ChEMBL ID of the drug"}, "refs": {"type": "array", "items": {"type": "object"}}, "selectivity_comment": {"type": "string", "nullable": true}, "site_id": {"type": "integer", "nullable": true}, "target_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the mechanism target"} } }, "Document": { "type": "object", "description": "A source document (journal article, dataset, patent) for assay data", "properties": { "doc_id": {"type": "integer"}, "document_chembl_id": {"type": "string", "description": "Unique ChEMBL ID for the document"}, "abstract": {"type": "string", "nullable": true}, "authors": {"type": "string", "nullable": true}, "doi": {"type": "string", "nullable": true, "description": "Digital Object Identifier"}, "first_page": {"type": "string", "nullable": true}, "issue": {"type": "string", "nullable": true}, "journal": {"type": "string", "nullable": true}, "journal_full_title": {"type": "string", "nullable": true}, "last_page": {"type": "string", "nullable": true}, "patent_id": {"type": "string", "nullable": true}, "pubmed_id": {"type": "integer", "nullable": true, "description": "PubMed ID if from a journal article"}, "src_id": {"type": "integer"}, "title": {"type": "string", "nullable": true}, "volume": {"type": "string", "nullable": true}, "year": {"type": "integer", "nullable": true} } }, "CompoundRecord": { "type": "object", "description": "Occurrence of a compound in a specific source document", "properties": { "record_id": {"type": "integer"}, "compound_name": {"type": "string", "nullable": true, "description": "Compound name as listed in the source document"}, "document_chembl_id": {"type": "string"}, "molecule_chembl_id": {"type": "string"}, "src_compound_id": {"type": "string", "nullable": true}, "src_id": {"type": "integer"} } }, "AtcClass": { "type": "object", "description": "WHO ATC classification entry", "properties": { "who_atc_code": {"type": "string", "description": "WHO ATC classification code", "example": "A10BA02"}, "level1": {"type": "string", "nullable": true, "description": "First level ATC code (Anatomical main group)"}, "level1_description": {"type": "string", "nullable": true}, "level2": {"type": "string", "nullable": true, "description": "Second level ATC code (Therapeutic subgroup)"}, "level2_description": {"type": "string", "nullable": true}, "level3": {"type": "string", "nullable": true, "description": "Third level ATC code (Pharmacological subgroup)"}, "level3_description": {"type": "string", "nullable": true}, "level4": {"type": "string", "nullable": true, "description": "Fourth level ATC code (Chemical subgroup)"}, "level4_description": {"type": "string", "nullable": true}, "level5": {"type": "string", "nullable": true, "description": "Fifth level ATC code (Chemical substance)"}, "who_name": {"type": "string", "nullable": true, "description": "WHO recommended name for the substance"} } }, "BindingSite": { "type": "object", "description": "A binding site on a target", "properties": { "site_id": {"type": "integer", "description": "Unique ID for the binding site"}, "site_name": {"type": "string", "description": "Name of the binding site"}, "target_chembl_id": {"type": "string", "nullable": true} } }, "CellLine": { "type": "object", "description": "A cell line used in assays", "properties": { "cell_chembl_id": {"type": "string", "description": "ChEMBL ID of the cell line"}, "cell_description": {"type": "string", "nullable": true}, "cell_id": {"type": "integer"}, "cell_name": {"type": "string", "description": "Name of the cell line"}, "cell_source_organism": {"type": "string", "nullable": true}, "cell_source_tax_id": {"type": "string", "nullable": true}, "cell_source_tissue": {"type": "string", "nullable": true}, "cellosaurus_id": {"type": "string", "nullable": true, "description": "Cellosaurus cell line identifier"}, "clo_id": {"type": "string", "nullable": true, "description": "Cell Line Ontology identifier"}, "efo_id": {"type": "string", "nullable": true} } }, "GoSlim": { "type": "object", "description": "Gene Ontology slim term for target classification", "properties": { "go_id": {"type": "string", "description": "Gene Ontology term ID"}, "protein_class_desc": {"type": "string", "nullable": true}, "parent_go_id": {"type": "string", "nullable": true}, "prot_class_id": {"type": "integer"} } }, "Metabolism": { "type": "object", "description": "Drug metabolism data linking substrate to metabolite via enzyme", "properties": { "met_id": {"type": "integer"}, "drug_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the drug being metabolized"}, "enzyme_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the metabolizing enzyme"}, "enzyme_name": {"type": "string", "nullable": true}, "met_conversion": {"type": "string", "nullable": true, "description": "Description of the metabolic conversion"}, "metabolite_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the metabolite"}, "metabolite_name": {"type": "string", "nullable": true}, "organism": {"type": "string", "nullable": true}, "pathway_id": {"type": "integer", "nullable": true}, "pathway_key": {"type": "string", "nullable": true}, "refs": {"type": "array", "items": {"type": "object"}}, "substrate_chembl_id": {"type": "string", "nullable": true, "description": "ChEMBL ID of the substrate molecule"}, "substrate_name": {"type": "string", "nullable": true}, "tax_id": {"type": "string", "nullable": true} } }, "ProteinClass": { "type": "object", "description": "Protein family classification in the hierarchy", "properties": { "prot_class_id": {"type": "integer"}, "class_level": {"type": "integer", "description": "Hierarchy level (0=root)"}, "l1": {"type": "string", "nullable": true, "description": "Level 1 classification"}, "l2": {"type": "string", "nullable": true, "description": "Level 2 classification"}, "l3": {"type": "string", "nullable": true, "description": "Level 3 classification"}, "l4": {"type": "string", "nullable": true, "description": "Level 4 classification"}, "l5": {"type": "string", "nullable": true, "description": "Level 5 classification"}, "l6": {"type": "string", "nullable": true, "description": "Level 6 classification"}, "l7": {"type": "string", "nullable": true, "description": "Level 7 classification"}, "l8": {"type": "string", "nullable": true, "description": "Level 8 classification"}, "parent_id": {"type": "integer", "nullable": true}, "protein_class_desc": {"type": "string", "description": "Full hierarchical description"} } }, "Tissue": { "type": "object", "description": "Tissue classification used in ChEMBL", "properties": { "tissue_chembl_id": {"type": "string", "description": "ChEMBL ID of the tissue"}, "bto_id": {"type": "string", "nullable": true, "description": "BRENDA Tissue Ontology identifier"}, "caloha_id": {"type": "string", "nullable": true}, "efo_id": {"type": "string", "nullable": true}, "pref_name": {"type": "string", "description": "Preferred tissue name"}, "uberon_id": {"type": "string", "nullable": true, "description": "UBERON ontology identifier"} } } } } }