{ "metadata": { "name": "", "signature": "sha256:2dcd973ed5f93f6f77f5ed461217275423bf82bf0a6a144974fc6865e7408a84" }, "nbformat": 3, "nbformat_minor": 0, "worksheets": [ { "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# MMPA on ChEMBL hERG data using Pandas\n", "\n", "The idea here is to try out using Pandas to visualize and work with the output of Jameed Hussain's MMPA code in the IPython notebook. The code is available in the RDKit Contrib dir. Jameed gave a couple tutorials on use of the tools at the [2013 UGM](https://github.com/rdkit/UGM_2013). The notebooks from his tutorials are [here](http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2013/master/Tutorials/mmpa_tutorial/mmp_tutorial1.ipynb) and [here](http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2013/master/Tutorials/mmpa_tutorial/mmp_tutorial2.ipynb).\n", "\n", "I'll use a ChEMBL hERG dataset. This was somewhat inspired/informed by Paul's work here: https://github.com/pzc/herg_chembl_jcim" ] }, { "cell_type": "code", "collapsed": false, "input": [ "from rdkit import Chem,DataStructs\n", "import time,random\n", "from collections import defaultdict\n", "import psycopg2\n", "from rdkit.Chem import Draw,PandasTools,rdMolDescriptors\n", "from rdkit.Chem.Draw import IPythonConsole\n", "from rdkit import rdBase\n", "from __future__ import print_function\n", "import requests\n", "from xml.etree import ElementTree\n", "import pandas as pd\n", "%load_ext sql\n", "print(rdBase.rdkitVersion)\n" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ "2014.09.1pre\n" ] } ], "prompt_number": 1 }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Preparation\n", "\n", "Start by finding the hERG data in ChEMBL" ] }, { "cell_type": "code", "collapsed": false, "input": [ "%sql postgresql://localhost/chembl_19 \\\n", " select * from chembl_id_lookup where chembl_id = 'CHEMBL240';" ], "language": "python", "metadata": {}, "outputs": [ { "output_type": "stream", "stream": "stdout", "text": [ "1 rows affected.\n" ] }, { "html": [ "
chembl_id | \n", "entity_type | \n", "entity_id | \n", "status | \n", "
---|---|---|---|
CHEMBL240 | \n", "TARGET | \n", "165 | \n", "ACTIVE | \n", "
count | \n", "
---|
14397 | \n", "
standard_type | \n", "
---|
Ratio | \n", "
Fold change | \n", "
Ratio IC50 | \n", "
EC25 | \n", "
Imax | \n", "
EC50 | \n", "
Activity | \n", "
IC25 | \n", "
IC60 | \n", "
EC10 | \n", "
IP | \n", "
IC50 | \n", "
QT interval | \n", "
Time | \n", "
Ratio Ki | \n", "
Log IC50 | \n", "
ED50 | \n", "
pIC50 | \n", "
Inflection point | \n", "
Inhibition | \n", "
Ki | \n", "
IC20 | \n", "
V1/2 | \n", "
Potency | \n", "
INH | \n", "
pKi | \n", "
log IC50 | \n", "
count | \n", "
---|
2327 | \n", "
\n", " | smiles1 | \n", "smiles2 | \n", "molregno1 | \n", "molregno2 | \n", "tform | \n", "core | \n", "
---|---|---|---|---|---|---|
0 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C(C)(C)C>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
2 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C(C)(C)C>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
92 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C([*:2])([*:3])C>>[*:1]CC([*:2])[*:3] | \n", "[*:3]C.[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
94 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C([*:2])([*:3])C>>[*:1]CC([*:2])[*:3] | \n", "[*:3]C.[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1368 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C([*:2])(C)C>>[*:1]C([*:2])CC | \n", "[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1370 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C([*:2])(C)C>>[*:1]C[C@H]([*:2])C | \n", "[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1372 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C([*:2])(C)C>>[*:1]C[C@@H]([*:2])C | \n", "[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1374 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C([*:2])(C)C>>[*:1]C([*:2])CC | \n", "[*:1]C.[*:2][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1470 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3 | \n", "290813 | \n", "290921 | \n", "[*:1]C1CCC1>>[*:1]C(C)C | \n", "[*:1]Oc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1 | \n", "
1472 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C3CCN(C[C@H]4CN(C[C@@H]4c5cccc(F)c5)[C@@H](C(=O)O)C(C)(C)C)CC3 | \n", "290813 | \n", "292218 | \n", "[*:1]C1CCC1>>[*:1]C(F)(F)F | \n", "[*:1]Oc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1 | \n", "
1504 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C([*:2])C([*:3])(C)C>>[*:1]C([*:2])[C@@H]([*:3])CC | \n", "[*:3]C.[*:1]C(=O)O.[*:2]N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1506 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290814 | \n", "[*:1]C([*:2])C([*:3])(C)C>>[*:3]C[C@@H](C)C([*:1])[*:2] | \n", "[*:3]C.[*:1]C(=O)O.[*:2]N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1508 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C([*:2])C([*:3])(C)C>>[*:1]C([*:2])[C@H]([*:3])CC | \n", "[*:3]C.[*:1]C(=O)O.[*:2]N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1510 | \n", "CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C4CCN(C[C@H]5CN(C[C@@H]5c6cccc(F)c6)[C@@H](C(=O)O)C(C)(C)C)CC4 | \n", "CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)[C@H](C1)c6cccc(F)c6)C(=O)O | \n", "290813 | \n", "290815 | \n", "[*:1]C([*:2])C([*:3])(C)C>>[*:3]C[C@H](C)C([*:1])[*:2] | \n", "[*:3]C.[*:1]C(=O)O.[*:2]N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
\n", " | mol1 | \n", "mol2 | \n", "molregno1 | \n", "molregno2 | \n", "tform | \n", "core | \n", "
---|---|---|---|---|---|---|
0 | \n", "\n", " | \n", " | 290813 | \n", "290814 | \n", "[*:1]C(C)(C)C>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1 | \n", "\n", " | \n", " | 290814 | \n", "290813 | \n", "[*:1][C@H](C)CC>>[*:1]C(C)(C)C | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
2 | \n", "\n", " | \n", " | 290813 | \n", "290815 | \n", "[*:1]C(C)(C)C>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
3 | \n", "\n", " | \n", " | 290815 | \n", "290813 | \n", "[*:1][C@@H](C)CC>>[*:1]C(C)(C)C | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
4 | \n", "\n", " | \n", " | 290814 | \n", "290815 | \n", "[*:1][C@H](C)CC>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
\n", " | mol1 | \n", "mol2 | \n", "molregno1 | \n", "molregno2 | \n", "tform | \n", "core | \n", "molregno_1 | \n", "standard_value_1 | \n", "molregno_2 | \n", "standard_value_2 | \n", "
---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "\n", " | \n", " | 290813 | \n", "290814 | \n", "[*:1]C(C)(C)C>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "290813 | \n", "3500 | \n", "290814 | \n", "3400 | \n", "
1 | \n", "\n", " | \n", " | 290815 | \n", "290814 | \n", "[*:1][C@@H](C)CC>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "290815 | \n", "5700 | \n", "290814 | \n", "3400 | \n", "
2 | \n", "\n", " | \n", " | 290879 | \n", "290814 | \n", "[*:1]C(C)(C)C>>[*:1]C1CCC1 | \n", "[*:1]Oc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1 | \n", "290879 | \n", "5600 | \n", "290814 | \n", "3400 | \n", "
3 | \n", "\n", " | \n", " | 290813 | \n", "290815 | \n", "[*:1]C(C)(C)C>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "290813 | \n", "3500 | \n", "290815 | \n", "5700 | \n", "
4 | \n", "\n", " | \n", " | 290814 | \n", "290815 | \n", "[*:1][C@H](C)CC>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "290814 | \n", "3400 | \n", "290815 | \n", "5700 | \n", "
\n", " | mol1 | \n", "mol2 | \n", "molregno1 | \n", "molregno2 | \n", "pKi_1 | \n", "pKi_2 | \n", "delta | \n", "tform | \n", "core | \n", "
---|---|---|---|---|---|---|---|---|---|
0 | \n", "\n", " | \n", " | 290813 | \n", "290814 | \n", "5.455932 | \n", "5.468521 | \n", "0.012589 | \n", "[*:1]C(C)(C)C>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
1 | \n", "\n", " | \n", " | 290815 | \n", "290814 | \n", "5.244125 | \n", "5.468521 | \n", "0.224396 | \n", "[*:1][C@@H](C)CC>>[*:1][C@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
2 | \n", "\n", " | \n", " | 290879 | \n", "290814 | \n", "5.251812 | \n", "5.468521 | \n", "0.216709 | \n", "[*:1]C(C)(C)C>>[*:1]C1CCC1 | \n", "[*:1]Oc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1 | \n", "
3 | \n", "\n", " | \n", " | 290813 | \n", "290815 | \n", "5.455932 | \n", "5.244125 | \n", "-0.211807 | \n", "[*:1]C(C)(C)C>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
4 | \n", "\n", " | \n", " | 290814 | \n", "290815 | \n", "5.468521 | \n", "5.244125 | \n", "-0.224396 | \n", "[*:1][C@H](C)CC>>[*:1][C@@H](C)CC | \n", "[*:1][C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CCC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1 | \n", "
\n", " | tform | \n", "count_val | \n", "mean_val | \n", "std_val | \n", "
---|---|---|---|---|
0 | \n", "[*:1]F>>[*:1]Cl | \n", "34 | \n", "0.419827 | \n", "0.383555 | \n", "
1 | \n", "[*:1]Cl>>[*:1]F | \n", "34 | \n", "-0.419827 | \n", "0.383555 | \n", "
2 | \n", "[*:1]C[*:2]>>[*:1]CC[*:2] | \n", "15 | \n", "-0.115020 | \n", "0.222562 | \n", "
3 | \n", "[*:1]CC[*:2]>>[*:1]C[*:2] | \n", "15 | \n", "0.115020 | \n", "0.222562 | \n", "
4 | \n", "[*:1]F>>[*:1]C#N | \n", "14 | \n", "0.155265 | \n", "0.089983 | \n", "
\n", " | tform | \n", "count_val | \n", "mean_val | \n", "std_val | \n", "react | \n", "prod | \n", "reactmol | \n", "prodmol | \n", "
---|---|---|---|---|---|---|---|---|
0 | \n", "[*:1]F>>[*:1]Cl | \n", "34 | \n", "0.419827 | \n", "0.383555 | \n", "[*:1]F | \n", "[*:1]Cl | \n", "\n", " | \n", " |
1 | \n", "[*:1]Cl>>[*:1]F | \n", "34 | \n", "-0.419827 | \n", "0.383555 | \n", "[*:1]Cl | \n", "[*:1]F | \n", "\n", " | \n", " |
2 | \n", "[*:1]C[*:2]>>[*:1]CC[*:2] | \n", "15 | \n", "-0.115020 | \n", "0.222562 | \n", "[*:1]C[*:2] | \n", "[*:1]CC[*:2] | \n", "\n", " | \n", " |
3 | \n", "[*:1]CC[*:2]>>[*:1]C[*:2] | \n", "15 | \n", "0.115020 | \n", "0.222562 | \n", "[*:1]CC[*:2] | \n", "[*:1]C[*:2] | \n", "\n", " | \n", " |
4 | \n", "[*:1]F>>[*:1]C#N | \n", "14 | \n", "0.155265 | \n", "0.089983 | \n", "[*:1]F | \n", "[*:1]C#N | \n", "\n", " | \n", " |
\n", " | tform | \n", "count_val | \n", "mean_val | \n", "std_val | \n", "react | \n", "prod | \n", "reactmol | \n", "prodmol | \n", "
---|---|---|---|---|---|---|---|---|
1 | \n", "[*:1]Cl>>[*:1]F | \n", "34 | \n", "-0.419827 | \n", "0.383555 | \n", "[*:1]Cl | \n", "[*:1]F | \n", "\n", " | \n", " |
13 | \n", "[*:1]Cl>>[*:1]OC | \n", "9 | \n", "-0.342221 | \n", "0.694424 | \n", "[*:1]Cl | \n", "[*:1]OC | \n", "\n", " | \n", " |
16 | \n", "[*:1]Cl>>[*:1]C#N | \n", "7 | \n", "-0.437406 | \n", "0.431559 | \n", "[*:1]Cl | \n", "[*:1]C#N | \n", "\n", " | \n", " |
21 | \n", "[*:1]C1CC1>>[*:1]C | \n", "6 | \n", "-0.655480 | \n", "0.580657 | \n", "[*:1]C1CC1 | \n", "[*:1]C | \n", "\n", " | \n", " |
25 | \n", "[*:1]F>>[*:1]OC | \n", "5 | \n", "-0.462994 | \n", "0.192751 | \n", "[*:1]F | \n", "[*:1]OC | \n", "\n", " | \n", " |
\n", " | mol1 | \n", "mol2 | \n", "pKi_1 | \n", "pKi_2 | \n", "delta | \n", "
---|---|---|---|---|---|
85 | \n", "\n", " | \n", " | 6.370590 | \n", "5.835350 | \n", "-0.535241 | \n", "
86 | \n", "\n", " | \n", " | 7.744727 | \n", "6.991400 | \n", "-0.753328 | \n", "
303 | \n", "\n", " | \n", " | 5.862329 | \n", "5.576918 | \n", "-0.285411 | \n", "
349 | \n", "\n", " | \n", " | 7.244125 | \n", "6.801343 | \n", "-0.442782 | \n", "
487 | \n", "\n", " | \n", " | 6.033389 | \n", "5.735182 | \n", "-0.298207 | \n", "
\n", " | mol1 | \n", "mol2 | \n", "molregno1 | \n", "molregno2 | \n", "pKi_1 | \n", "pKi_2 | \n", "delta | \n", "tform | \n", "core | \n", "
---|---|---|---|---|---|---|---|---|---|
0 | \n", "\n", " | \n", " | 1333317 | \n", "1333318 | \n", "5.823909 | \n", "5.958607 | \n", "0.134699 | \n", "[*:1]Cc1ccccc1[*:2]>>[*:1]Cc1cccc([*:2])c1 | \n", "[*:2]F.[*:1]n1ccc2c1ncnc2OC1CCN(Cc2cscn2)CC1 | \n", "
1 | \n", "\n", " | \n", " | 1333327 | \n", "1333318 | \n", "6.221849 | \n", "5.958607 | \n", "-0.263241 | \n", "[*:1]C(F)(F)F>>[*:1]F | \n", "[*:1]c1cccc(Cn2ccc3c2ncnc3OC2CCN(Cc3cscn3)CC2)c1 | \n", "
2 | \n", "\n", " | \n", " | 1333330 | \n", "1333318 | \n", "6.022276 | \n", "5.958607 | \n", "-0.063669 | \n", "[*:1]c1cccc(Cl)c1[*:2]>>[*:1]c1cccc([*:2])c1 | \n", "[*:2]F.[*:1]Cn1ccc2c1ncnc2OC1CCN(Cc2cscn2)CC1 | \n", "
3 | \n", "\n", " | \n", " | 1333321 | \n", "1333318 | \n", "5.920819 | \n", "5.958607 | \n", "0.037789 | \n", "[*:1]c1cccc(Cl)c1>>[*:1]c1cccc(F)c1 | \n", "[*:1]Cn1ccc2c1ncnc2OC1CCN(Cc2cscn2)CC1 | \n", "
4 | \n", "\n", " | \n", " | 1333329 | \n", "1333318 | \n", "5.638272 | \n", "5.958607 | \n", "0.320335 | \n", "[*:1]c1cccc(F)c1[*:2]>>[*:1]c1cccc([*:2])c1 | \n", "[*:2]F.[*:1]Cn1ccc2c1ncnc2OC1CCN(Cc2cscn2)CC1 | \n", "
\n", " | tform | \n", "count_val | \n", "mean_val | \n", "std_val | \n", "react | \n", "prod | \n", "reactmol | \n", "prodmol | \n", "
---|---|---|---|---|---|---|---|---|
17 | \n", "[*:1]Cc1ccccc1>>[*:1]C | \n", "8 | \n", "-0.847827 | \n", "0.827364 | \n", "[*:1]Cc1ccccc1 | \n", "[*:1]C | \n", "\n", " | \n", " |
31 | \n", "[*:1]c1ccc(Cl)cc1>>[*:1]c1ccccc1F | \n", "6 | \n", "-0.684998 | \n", "0.122674 | \n", "[*:1]c1ccc(Cl)cc1 | \n", "[*:1]c1ccccc1F | \n", "\n", " | \n", " |
49 | \n", "[*:1]C1CC1>>[*:1]C | \n", "5 | \n", "-0.647260 | \n", "0.443866 | \n", "[*:1]C1CC1 | \n", "[*:1]C | \n", "\n", " | \n", " |
11 | \n", "[*:1]C#N>>[*:1]C(N)=O | \n", "10 | \n", "-0.594131 | \n", "0.339552 | \n", "[*:1]C#N | \n", "[*:1]C(N)=O | \n", "\n", " | \n", " |
1 | \n", "[*:1]Cl>>[*:1]F | \n", "30 | \n", "-0.469615 | \n", "0.368912 | \n", "[*:1]Cl | \n", "[*:1]F | \n", "\n", " | \n", " |
24 | \n", "[*:1]Cl>>[*:1]C#N | \n", "7 | \n", "-0.437406 | \n", "0.431559 | \n", "[*:1]Cl | \n", "[*:1]C#N | \n", "\n", " | \n", " |
15 | \n", "[*:1]C(F)(F)F>>[*:1]C | \n", "9 | \n", "-0.376203 | \n", "0.524325 | \n", "[*:1]C(F)(F)F | \n", "[*:1]C | \n", "\n", " | \n", " |
34 | \n", "[*:1]F>>[*:1]OC | \n", "6 | \n", "-0.363874 | \n", "0.297777 | \n", "[*:1]F | \n", "[*:1]OC | \n", "\n", " | \n", " |
36 | \n", "[*:1]Cl>>[*:1]OC | \n", "6 | \n", "-0.345202 | \n", "0.855605 | \n", "[*:1]Cl | \n", "[*:1]OC | \n", "\n", " | \n", " |
44 | \n", "[*:1]c1cccc(C)c1>>[*:1]c1ccccc1 | \n", "5 | \n", "-0.310806 | \n", "0.185063 | \n", "[*:1]c1cccc(C)c1 | \n", "[*:1]c1ccccc1 | \n", "\n", " | \n", " |
5 | \n", "[*:1]c1ccc([*:2])cc1>>[*:1]c1cccc([*:2])c1 | \n", "13 | \n", "-0.301016 | \n", "0.518341 | \n", "[*:1]c1ccc([*:2])cc1 | \n", "[*:1]c1cccc([*:2])c1 | \n", "\n", " | \n", " |
\n", " | molregno1 | \n", "molregno2 | \n", "mol1 | \n", "mol2 | \n", "pKi_1 | \n", "pKi_2 | \n", "delta | \n", "
---|---|---|---|---|---|---|---|
2184 | \n", "408189 | \n", "408192 | \n", "\n", " | \n", " | 6.688246 | \n", "6.149354 | \n", "-0.538892 | \n", "
2711 | \n", "408196 | \n", "408198 | \n", "\n", " | \n", " | 6.686133 | \n", "5.886057 | \n", "-0.800076 | \n", "
2712 | \n", "408196 | \n", "408198 | \n", "\n", " | \n", " | 6.659556 | \n", "5.886057 | \n", "-0.773499 | \n", "
2713 | \n", "408196 | \n", "408198 | \n", "\n", " | \n", " | 6.669586 | \n", "5.886057 | \n", "-0.783530 | \n", "
2714 | \n", "408196 | \n", "408198 | \n", "\n", " | \n", " | 6.419075 | \n", "5.886057 | \n", "-0.533018 | \n", "
2715 | \n", "408196 | \n", "408198 | \n", "\n", " | \n", " | 6.567031 | \n", "5.886057 | \n", "-0.680974 | \n", "
doc_id | \n", "
---|
37427 | \n", "
doc_id | \n", "journal | \n", "year | \n", "volume | \n", "issue | \n", "first_page | \n", "last_page | \n", "pubmed_id | \n", "doi | \n", "chembl_id | \n", "title | \n", "doc_type | \n", "authors | \n", "abstract | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37427 | \n", "Bioorg. Med. Chem. Lett. | \n", "2007 | \n", "17 | \n", "6 | \n", "1675 | \n", "1678 | \n", "17257843 | \n", "None | \n", "CHEMBL1139118 | \n", "None | \n", "PUBLICATION | \n", "None | \n", "None | \n", "
assay_id | \n", "doc_id | \n", "description | \n", "assay_type | \n", "assay_test_type | \n", "assay_category | \n", "assay_organism | \n", "assay_tax_id | \n", "assay_strain | \n", "assay_tissue | \n", "assay_cell_type | \n", "assay_subcellular_fraction | \n", "tid | \n", "relationship_type | \n", "confidence_score | \n", "curated_by | \n", "src_id | \n", "src_assay_id | \n", "chembl_id | \n", "cell_id | \n", "bao_format | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
454229 | \n", "37427 | \n", "Metabolic stability in human liver microsomes assessed as half life | \n", "A | \n", "In vitro | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "Liver | \n", "None | \n", "Microsomes | \n", "102164 | \n", "S | \n", "2 | \n", "Autocuration | \n", "1 | \n", "None | \n", "CHEMBL903412 | \n", "None | \n", "BAO_0000251 | \n", "
454226 | \n", "37427 | \n", "Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "106 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903407 | \n", "722 | \n", "BAO_0000219 | \n", "
454227 | \n", "37427 | \n", "Displacement of [3H]dofetilide from human ERG channel expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "165 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903410 | \n", "722 | \n", "BAO_0000219 | \n", "
454228 | \n", "37427 | \n", "Inhibition of human recombinant CYP2D6 at 1.5 uM | \n", "A | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "None | \n", "None | \n", "11365 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903411 | \n", "None | \n", "BAO_0000357 | \n", "
454224 | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454225 | \n", "37427 | \n", "Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11596 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903409 | \n", "722 | \n", "BAO_0000219 | \n", "
assay_id | \n", "activity_id | \n", "doc_id | \n", "record_id | \n", "molregno | \n", "standard_relation | \n", "published_value | \n", "published_units | \n", "standard_value | \n", "standard_units | \n", "standard_flag | \n", "standard_type | \n", "activity_comment | \n", "published_type | \n", "data_validity_comment | \n", "potential_duplicate | \n", "published_relation | \n", "pchembl_value | \n", "bao_endpoint | \n", "uo_units | \n", "qudt_units | \n", "doc_id_1 | \n", "description | \n", "assay_type | \n", "assay_test_type | \n", "assay_category | \n", "assay_organism | \n", "assay_tax_id | \n", "assay_strain | \n", "assay_tissue | \n", "assay_cell_type | \n", "assay_subcellular_fraction | \n", "tid | \n", "relationship_type | \n", "confidence_score | \n", "curated_by | \n", "src_id | \n", "src_assay_id | \n", "chembl_id | \n", "cell_id | \n", "bao_format | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
454224 | \n", "2020479 | \n", "37427 | \n", "671221 | \n", "408196 | \n", "= | \n", "26 | \n", "nM | \n", "26 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "7.59 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020480 | \n", "37427 | \n", "671220 | \n", "408196 | \n", "= | \n", "31 | \n", "nM | \n", "31 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "7.51 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020481 | \n", "37427 | \n", "671219 | \n", "408196 | \n", "= | \n", "24 | \n", "nM | \n", "24 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "7.62 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020482 | \n", "37427 | \n", "671218 | \n", "408196 | \n", "= | \n", "38 | \n", "nM | \n", "38 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "7.42 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020485 | \n", "37427 | \n", "671215 | \n", "408198 | \n", "= | \n", "10.2 | \n", "nM | \n", "10.2 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "= | \n", "7.99 | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020486 | \n", "37427 | \n", "671214 | \n", "408196 | \n", "= | \n", "15.9 | \n", "nM | \n", "15.9 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "= | \n", "7.80 | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020488 | \n", "37427 | \n", "671212 | \n", "408192 | \n", "= | \n", "61.4 | \n", "nM | \n", "61.4 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "= | \n", "7.21 | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454224 | \n", "2020490 | \n", "37427 | \n", "671210 | \n", "408189 | \n", "= | \n", "26.8 | \n", "nM | \n", "26.8 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "= | \n", "7.57 | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11682 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903408 | \n", "722 | \n", "BAO_0000219 | \n", "
454225 | \n", "2020495 | \n", "37427 | \n", "671215 | \n", "408198 | \n", "= | \n", "385 | \n", "nM | \n", "385 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "6.41 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11596 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903409 | \n", "722 | \n", "BAO_0000219 | \n", "
454225 | \n", "2020496 | \n", "37427 | \n", "671214 | \n", "408196 | \n", "= | \n", "319 | \n", "nM | \n", "319 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "6.50 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11596 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903409 | \n", "722 | \n", "BAO_0000219 | \n", "
454225 | \n", "2020498 | \n", "37427 | \n", "671212 | \n", "408192 | \n", "= | \n", "31.5 | \n", "nM | \n", "31.5 | \n", "nM | \n", "1 | \n", "IC50 | \n", "None | \n", "IC50 | \n", "None | \n", "None | \n", "= | \n", "7.50 | \n", "BAO_0000190 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Inhibition of [3H]glycine uptake at human GlyT2 expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "11596 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903409 | \n", "722 | \n", "BAO_0000219 | \n", "
454226 | \n", "2020506 | \n", "37427 | \n", "671214 | \n", "408196 | \n", "> | \n", "1000 | \n", "nM | \n", "1000 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "> | \n", "None | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "106 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903407 | \n", "722 | \n", "BAO_0000219 | \n", "
454226 | \n", "2020510 | \n", "37427 | \n", "671210 | \n", "408189 | \n", "= | \n", "1490 | \n", "nM | \n", "1490 | \n", "nM | \n", "1 | \n", "Ki | \n", "None | \n", "Ki | \n", "None | \n", "None | \n", "= | \n", "5.83 | \n", "BAO_0000192 | \n", "UO_0000065 | \n", "http://www.openphacts.org/units/Nanomolar | \n", "37427 | \n", "Displacement of [3H]5-hydroxytrytamine from human 5HT1B receptor expressed in HEK293 cells | \n", "B | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "HEK293 | \n", "None | \n", "106 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903407 | \n", "722 | \n", "BAO_0000219 | \n", "
454228 | \n", "2020529 | \n", "37427 | \n", "671215 | \n", "408198 | \n", "= | \n", "43 | \n", "% | \n", "43 | \n", "% | \n", "1 | \n", "Inhibition | \n", "None | \n", "Inhibition | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0000201 | \n", "UO_0000187 | \n", "http://qudt.org/vocab/unit#Percent | \n", "37427 | \n", "Inhibition of human recombinant CYP2D6 at 1.5 uM | \n", "A | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "None | \n", "None | \n", "11365 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903411 | \n", "None | \n", "BAO_0000357 | \n", "
454228 | \n", "2020530 | \n", "37427 | \n", "671214 | \n", "408196 | \n", "= | \n", "96 | \n", "% | \n", "96 | \n", "% | \n", "1 | \n", "Inhibition | \n", "None | \n", "Inhibition | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0000201 | \n", "UO_0000187 | \n", "http://qudt.org/vocab/unit#Percent | \n", "37427 | \n", "Inhibition of human recombinant CYP2D6 at 1.5 uM | \n", "A | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "None | \n", "None | \n", "11365 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903411 | \n", "None | \n", "BAO_0000357 | \n", "
454228 | \n", "2020532 | \n", "37427 | \n", "671212 | \n", "408192 | \n", "= | \n", "85 | \n", "% | \n", "85 | \n", "% | \n", "1 | \n", "Inhibition | \n", "None | \n", "Inhibition | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0000201 | \n", "UO_0000187 | \n", "http://qudt.org/vocab/unit#Percent | \n", "37427 | \n", "Inhibition of human recombinant CYP2D6 at 1.5 uM | \n", "A | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "None | \n", "None | \n", "11365 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903411 | \n", "None | \n", "BAO_0000357 | \n", "
454228 | \n", "2020534 | \n", "37427 | \n", "671210 | \n", "408189 | \n", "= | \n", "47 | \n", "% | \n", "47 | \n", "% | \n", "1 | \n", "Inhibition | \n", "None | \n", "Inhibition | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0000201 | \n", "UO_0000187 | \n", "http://qudt.org/vocab/unit#Percent | \n", "37427 | \n", "Inhibition of human recombinant CYP2D6 at 1.5 uM | \n", "A | \n", "None | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "None | \n", "None | \n", "None | \n", "11365 | \n", "D | \n", "9 | \n", "Intermediate | \n", "1 | \n", "None | \n", "CHEMBL903411 | \n", "None | \n", "BAO_0000357 | \n", "
454229 | \n", "2020539 | \n", "37427 | \n", "671215 | \n", "408198 | \n", "= | \n", "17 | \n", "min | \n", "0.283 | \n", "hr | \n", "1 | \n", "T1/2 | \n", "None | \n", "t1/2 | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0002115 | \n", "UO_0000032 | \n", "http://qudt.org/vocab/unit#Hour | \n", "37427 | \n", "Metabolic stability in human liver microsomes assessed as half life | \n", "A | \n", "In vitro | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "Liver | \n", "None | \n", "Microsomes | \n", "102164 | \n", "S | \n", "2 | \n", "Autocuration | \n", "1 | \n", "None | \n", "CHEMBL903412 | \n", "None | \n", "BAO_0000251 | \n", "
454229 | \n", "2020540 | \n", "37427 | \n", "671214 | \n", "408196 | \n", "= | \n", "22 | \n", "min | \n", "0.367 | \n", "hr | \n", "1 | \n", "T1/2 | \n", "None | \n", "t1/2 | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0002115 | \n", "UO_0000032 | \n", "http://qudt.org/vocab/unit#Hour | \n", "37427 | \n", "Metabolic stability in human liver microsomes assessed as half life | \n", "A | \n", "In vitro | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "Liver | \n", "None | \n", "Microsomes | \n", "102164 | \n", "S | \n", "2 | \n", "Autocuration | \n", "1 | \n", "None | \n", "CHEMBL903412 | \n", "None | \n", "BAO_0000251 | \n", "
454229 | \n", "2020542 | \n", "37427 | \n", "671212 | \n", "408192 | \n", "= | \n", "14 | \n", "min | \n", "0.233 | \n", "hr | \n", "1 | \n", "T1/2 | \n", "None | \n", "t1/2 | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0002115 | \n", "UO_0000032 | \n", "http://qudt.org/vocab/unit#Hour | \n", "37427 | \n", "Metabolic stability in human liver microsomes assessed as half life | \n", "A | \n", "In vitro | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "Liver | \n", "None | \n", "Microsomes | \n", "102164 | \n", "S | \n", "2 | \n", "Autocuration | \n", "1 | \n", "None | \n", "CHEMBL903412 | \n", "None | \n", "BAO_0000251 | \n", "
454229 | \n", "2020544 | \n", "37427 | \n", "671210 | \n", "408189 | \n", "= | \n", "9 | \n", "min | \n", "0.15 | \n", "hr | \n", "1 | \n", "T1/2 | \n", "None | \n", "t1/2 | \n", "None | \n", "None | \n", "= | \n", "None | \n", "BAO_0002115 | \n", "UO_0000032 | \n", "http://qudt.org/vocab/unit#Hour | \n", "37427 | \n", "Metabolic stability in human liver microsomes assessed as half life | \n", "A | \n", "In vitro | \n", "None | \n", "Homo sapiens | \n", "9606 | \n", "None | \n", "Liver | \n", "None | \n", "Microsomes | \n", "102164 | \n", "S | \n", "2 | \n", "Autocuration | \n", "1 | \n", "None | \n", "CHEMBL903412 | \n", "None | \n", "BAO_0000251 | \n", "