broad_sample	InChIKey	pert_iname	pubchem_cid	target	pert_type	control_type	smiles
BRD-K09338665-001-07-1	KBPLFHHGFOOTCA-UHFFFAOYSA-N	1-octanol	957	GJB4	trt		CCCCCCCCO
BRD-K48278478-001-01-2	LOUPRKONTZGTKE-AFHBHXEDSA-N	quinine	94175	KCNN4	trt		COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
BRD-A85242401-001-12-3	KRGQEOSDQHTZMX-IGCYCDGOSA-N	ascorbic-acid	9888239	P3H1	trt		OC[C@H](O)[C@H]1OC(=O)C(=O)C1O
BRD-K93632104-001-17-2	YGSDEFSMJLZEOE-UHFFFAOYSA-N	salicylic-acid	118212070	AKR1C1	trt		OC(=O)c1ccccc1O
BRD-K57313110-001-06-8	ODHCTXKNWHHXJC-VKHMYHEASA-N	pidolic-acid	7405	VEGFA	trt		OC(=O)[C@@H]1CCC(=O)N1
BRD-K25244359-066-04-9	WPEWQEMJFLWMLV-UHFFFAOYSA-N	apatinib	11315474	CSK	trt		O=C(Nc1ccc(cc1)C1(CCCC1)C#N)c1cccnc1NCc1ccncc1
BRD-K44067360-001-30-3	LPEPZBJOKDYZAD-UHFFFAOYSA-N	flufenamic-acid	3371	GJB4	trt		OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
BRD-K73276278-305-02-9	CYYNMPPFEJPBJD-OAQYLSRUSA-N	MCOPPB	24800108	OPRL1	trt		CC1(CCCCCCC1)N1CCC(CC1)n1c(nc2ccccc12)[C@@H]1CCCNC1
BRD-K59058747-001-22-9	PWKSKIMOESPYIA-BYPYZUCNSA-N	acetylcysteine	12035	SLC7A11	trt		CC(=O)N[C@@H](CS)C(O)=O
BRD-K68982262-001-02-9	DJKJVWJQAVGLHJ-YPMHNXCESA-N	A-987306	25109291	CCR1	trt		Nc1nc(N2CCNCC2)c2CCC3=C([C@@H]4CCCC[C@@H]4O3)c2n1
BRD-A20697603-001-07-2	NSFFHOGKXHRQEW-DVRIZHICSA-N	thiostrepton	101290202	FOXM1	trt		CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)\C(NC(=O)C(NC(=O)c3csc(n3)C3(CCC(=NC3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=C/C)C(C)(O)C(C)O)C(C)O
BRD-A54139254-001-10-9	AZYDQCGCBQYFSE-UHFFFAOYSA-N	4-CMTB	4307629	FFAR2	trt		CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1
BRD-K26521938-001-07-2	XEYBRNLFEZDVAW-ARSRFYASSA-N	dinoprostone	5280360	CATSPER4	trt		CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O
BRD-K43330982-001-04-9	RNSLRQNDXRSASX-UHFFFAOYSA-N	JTE-013	10223146	S1PR2	trt		CC(C)c1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2n(C)nc(C)c12
BRD-K05878375-236-05-7	FERIUCNNQQJTOY-UHFFFAOYSA-N	sodium-butyrate	264	FFAR2	trt		CCCC(O)=O
BRD-K51485109-001-02-9	WLBUICQBNZXIDJ-UHFFFAOYSA-N	LDN-27219	1150683	TGM2	trt		NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
BRD-A15397381-001-02-5	LEVWYRKDKASIDU-UHFFFAOYSA-N	L-Cystine	24798687	SLC7A11	trt		NC(CSSCC(N)C(O)=O)C(O)=O
BRD-K15502390-001-19-1	NQDJXKOVJZTUJA-UHFFFAOYSA-N	nevirapine	4463	CYP2A6	trt		Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
BRD-A43005764-003-02-9	NUIKTBLZSPQGCP-UHFFFAOYSA-N	CYM-5442	25110406	S1PR1	trt		CCOc1ccc(cc1OCC)-c1nc(no1)-c1cccc2C(CCc12)NCCO
BRD-K38512030-001-01-7	HJYYPODYNSCCOU-ODRIEIDWSA-N	rifamycin	6324616	SLCO2B1	trt		CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C
BRD-K50720187-050-09-0	JUUFBMODXQKSTD-UHFFFAOYSA-N	flupirtine	53276	KCNQ2	trt		CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
BRD-K02554563-001-01-6	ZIUDADZJCKGWKR-AREMUKBSSA-N	PF-05190457	58438464	GHSR	trt		Cc1cn2cc(CC(=O)N3CCC4(CN(C4)[C@@H]4CCc5cc(ccc45)-c4cc(C)ncn4)CC3)nc2s1
BRD-K68567222-001-02-0	LLPBUXODFQZPFH-UHFFFAOYSA-N	BVT-948	6604934	PTPN2	trt		CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc21
BRD-K81801188-001-02-8	NVRXTLZYXZNATH-UHFFFAOYSA-N	PP-121	24905142	HCK	trt		C1CCC(C1)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc12
BRD-K08953028-001-09-6	VDQLKIBLTMPAHI-UHFFFAOYSA-N	U-0521	21632	COMT	trt		CC(C)C(=O)c1ccc(O)c(O)c1
BRD-K47598052-001-14-1	ZVPDNRVYHLRXLX-UHFFFAOYSA-N	PP-1	1400	HCK	trt		Cc1ccc(cc1)-c1nn(c2ncnc(N)c12)C(C)(C)C
BRD-K37602296-001-02-9	CVOUSAVHMDXCKG-UHFFFAOYSA-N	NS-309	11637204	KCNN4	trt		ON=C1C(=O)Nc2c1ccc(Cl)c2Cl
BRD-K60659193-001-01-0	YYOOFJZTRCPVFD-UHFFFAOYSA-N	CVT-10216	23661666	ALDH2	trt		CS(=O)(=O)Nc1ccc(cc1)-c1coc2cc(OCc3cccc(c3)C(O)=O)ccc2c1=O
BRD-A07207424-001-15-9	PDMUULPVBYQBBK-UHFFFAOYSA-N	Ro-20-1724	5087	PDE3A	trt		CCCCOc1cc(CC2CNC(=O)N2)ccc1OC
BRD-K29895144-001-01-0	RQVGFDBMONQTBC-UHFFFAOYSA-N	SKLB1002	71461003	KDR	trt		COc1cc2ncnc(Sc3nnc(C)s3)c2cc1OC
BRD-K40109029-001-03-7	WGZOTBUYUFBEPZ-UHFFFAOYSA-N	SB-505124	9858940	TGFBR1	trt		Cc1cccc(n1)-c1[nH]c(nc1-c1ccc2OCOc2c1)C(C)(C)C
BRD-A09722536-002-18-0	CMSMOCZEIVJLDB-UHFFFAOYSA-N	cyclophosphamide	2907	CYP2A6	trt		ClCCN(CCCl)P1(=O)NCCCO1
BRD-K26439554-001-02-9	HFYPTENHTPNXGP-UHFFFAOYSA-N	H2L-5765834	1365686	LPAR1	trt		OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c1cccc(Oc2ccc(cc2)[N+]([O-])=O)c1
BRD-K70586315-001-02-4	CXUCKELNYMZTRT-UHFFFAOYSA-N	1-EBIO	82320	KCNN1	trt		CCn1c2ccccc2[nH]c1=O
BRD-K29151923-001-02-9	FMYGNANMYYHBSU-UHFFFAOYSA-N	CYM-5520	25110470	S1PR2	trt		Cc1cc(C(=O)Cn2cc(ccc2=O)C#N)c(C)n1Cc1ccccc1
BRD-K17849083-001-32-9	NZHGWWWHIYHZNX-CSKARUKUSA-N	tranilast	5282230	HPGDS	trt		COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC
BRD-K70463136-001-02-9	CDJNNOJINJAXPV-UHFFFAOYSA-N	BAY-87-2243	67377767	HIF1A	trt		Cc1cc(nn1Cc1ccnc(c1)N1CCN(CC1)C1CC1)-c1nc(no1)-c1ccc(OC(F)(F)F)cc1
BRD-K22482860-001-20-6	NUKYPUAOHBNCPY-UHFFFAOYSA-N	dalfampridine	1727	KCNH7	trt		Nc1ccncc1
BRD-K74913225-001-16-9	HCRKCZRJWPKOAR-JTQLQIEISA-N	brinzolamide	68844	CA5A	trt		CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
BRD-K34581968-001-04-6	ZWVZORIKUNOTCS-OAQYLSRUSA-N	BMS-536924		LCK	trt		Cc1cc(cc2[nH]c(nc12)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O)N1CCOCC1
BRD-K87158025-003-09-9	KXDROGADUISDGY-UHFFFAOYSA-N	benzamil	108107	SCNN1G	trt		NC(NCc1ccccc1)=NC(=O)c1nc(Cl)c(N)nc1N
BRD-K38272302-001-02-7	MNYJJHBAEYKXEG-UHFFFAOYSA-N	GK921	56682080	TGM2	trt		C(CN1CCCC1)Oc1nc2cccnc2nc1C#Cc1ccccc1
BRD-K75390981-300-04-9	PHSPJQZRQAJPPF-UHFFFAOYSA-N	N-alpha-Methylhistamine-dihydrochloride	912	HRH4	trt		CNCCc1cnc[nH]1
BRD-K43570081-001-02-4	QTQAWLPCGQOSGP-PHLMVCJGSA-N	geldanamycin	13017912	HSP90AB1	trt		CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C\[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
BRD-K91825936-001-03-9	XQYASZNUFDVMFH-CQSZACIVSA-N	ZK811752	512282	CCR1	trt		C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
BRD-K46625559-001-01-8	XRVDGNKRPOAQTN-FQEVSTJZSA-N	ozanimod	52938427	S1PR1	trt		CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2[C@H](CCc12)NCCO
BRD-K95785537-001-22-3	PBBRWFOVCUAONR-UHFFFAOYSA-N	PP-2	4878	LYN	trt		CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc12
BRD-K10670311-001-15-5	NCEXYHBECQHGNR-QZQOTICOSA-N	sulfasalazine		PLA2G1B	trt		OC(=O)c1cc(ccc1O)\N=N\c1ccc(cc1)S(=O)(=O)Nc1ccccn1
BRD-K36461289-001-05-8	PIMZUZSSNYHVCU-KBLUICEQSA-N	picrotoxinin	7098683	GLRA3	trt		CC(=C)[C@@H]1[C@H]2OC(=O)[C@H]1[C@]1(O)C[C@H]3O[C@]33C(=O)O[C@H]2[C@]13C
BRD-K13094524-001-06-7	TXZPMHLMPKIUGK-UHFFFAOYSA-N	PFI-1	71271629	BRD4	control	poscon_cp	COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
BRD-K35498378-001-06-1	GCUCIFQCGJIRNT-UHFFFAOYSA-N	alrestatin	2120	AKR1B1	trt		OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
BRD-K14560436-001-02-9	VXBAJLGYBMTJCY-NSCUHMNNSA-N	TG-02	16739650	CDK9	trt		CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
BRD-K15819326-001-02-9	JVCWPUFNLFSKFS-UHFFFAOYSA-N	AC-710	54760053	CSF1R	trt		CCN1C(C)(C)CC(CC1(C)C)Oc1ccc(nc1)C(=O)Nc1ccc(NC(=O)Nc2cc(on2)C(C)(C)C)cc1
BRD-K91283740-003-01-6	MJSHVHLADKXCML-RQNOJGIXSA-N	UNC2025		FLT3	control	poscon_cp	CCCCNc1ncc2c(cn([C@H]3CC[C@H](O)CC3)c2n1)-c1ccc(CN2CCN(C)CC2)cc1
BRD-K08893438-001-04-9	QUIIIYITNGOFEI-UHFFFAOYSA-N	CCG-50014	2733079	RGS4	trt		Cc1ccc(cc1)-n1sc(=O)n(Cc2ccc(F)cc2)c1=O
BRD-K66430217-001-03-8	CXJCGSPAPOTTSF-VURMDHGXSA-N	KH-CB19	44237094	CLK1	control	poscon_cp	CCOC(=O)c1c(\C(=C/N)C#N)c2ccc(Cl)c(Cl)c2n1C
BRD-K72063794-003-02-9	ZQPXNYLXYNRFNP-UHFFFAOYSA-N	VU591	44123657	KCNJ1	trt		[O-][N+](=O)c1ccc2nc(COCc3nc4ccc(cc4[nH]3)[N+]([O-])=O)[nH]c2c1
BRD-K04210847-001-21-9	TXUZVZSFRXZGTL-QPLCGJKRSA-N	afimoxifene	449459	PLD1	trt		CC\C(c1ccccc1)=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1
BRD-K75748943-300-02-9	ZJMDTBBCNMGFMS-SAPNQHFASA-N	DG-172	57342889	PPARD	trt		CN1CCN(CC1)c1ccc(cc1)\C=C(/C#N)c1ccccc1Br
BRD-K68143200-001-11-7	MAASHDQFQDDECQ-UHFFFAOYSA-N	NSC-95397	262093	CDC25A	trt		OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O
BRD-K03155172-001-02-2	JFUIMTGOQCQTPF-UHFFFAOYSA-N	GSK3787	2800647	PPARD	trt		FC(F)(F)c1ccc(nc1)S(=O)(=O)CCNC(=O)c1ccc(Cl)cc1
BRD-K26970495-001-02-7	VFSVKVQMZDJFQX-NBVRZTHBSA-N	CCG-63802	6057678	RGS4	trt		Cc1cccc(Oc2nc3c(C)cccn3c(=O)c2\C=C(/C#N)c2nc3ccccc3s2)c1
BRD-K07762753-001-04-4	RAMROQQYRRQPDL-HNNXBMFYSA-N	aminopurvalanol-a	6604931	CDK2	control	poscon_orf	CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1
BRD-K62949423-001-04-9	KFAKESMKRPNZTM-UHFFFAOYSA-N	NSC-625987	3004085	CDK4	trt		COc1ccc(OC)c2c1[nH]c1ccccc1c2=S
BRD-A22032524-074-09-9	HTIQEAQVCYTUBX-UHFFFAOYSA-N	amlodipine	2162	CACNA2D3	trt		CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC
BRD-K16444452-001-12-9	ZJVFLBOZORBYFE-UHFFFAOYSA-N	ibudilast	3671	PDE4D	trt		CC(C)C(=O)c1c(nn2ccccc12)C(C)C
BRD-K05531427-001-01-7	LXENKEWVEVKKGV-BQYQJAHWSA-N	briciclib	11248490	CCND1	trt		COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(OP(O)(O)=O)c2)c(OC)c1
BRD-K97010173-001-04-1	BOFQWVMAQOTZIW-UHFFFAOYSA-N	deferasirox		CYP3A4	trt		OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O
BRD-K64800655-001-11-9	HUXYBQXJVXOMKX-UHFFFAOYSA-N	PHA-793887	46191454	CDK7	control	poscon_diverse	CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
BRD-K64890080-001-14-9	XQVVPGYIWAGRNI-JOCHJYFZSA-N	BI-2536	11364421	PLK1	control	poscon_diverse	CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O
BRD-K03109492-001-08-9	BMKPVDQDJQWBPD-UHFFFAOYSA-N	NSC-663284	379077	CDC25A	trt		ClC1=C(NCCN2CCOCC2)C(=O)c2ncccc2C1=O
BRD-K68164687-001-02-9	QXRSDHAAWVKZLJ-AXCXJGFASA-N	epothilone-b	129010071	TUBB3	trt		C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1
BRD-K86525559-001-07-8	IAYGCINLNONXHY-LBPRGKRZSA-N	AZD7762	11152667	CHEK2	control	poscon_diverse	NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
BRD-K19477839-001-10-9	BCZUAADEACICHN-UHFFFAOYSA-N	SGX523	24779724	MET	control	poscon_cp	Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
BRD-K38852836-001-04-9	RVAQIUULWULRNW-UHFFFAOYSA-N	ganetespib		HSP90AA1	control	poscon_diverse	CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O
BRD-K42191735-001-08-7	CWHUFRVAEUJCEF-UHFFFAOYSA-N	buparlisib	16654980	PIK3CG	control	poscon_diverse	Nc1cc(c(cn1)-c1cc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)(F)F
BRD-K93942811-001-01-3	VUIRVWPJNKZOSS-UHFFFAOYSA-N	ML-323	60167849	USP1	control	poscon_cp	CC(C)c1ccccc1-c1ncc(C)c(NCc2ccc(cc2)-n2ccnn2)n1
BRD-K58550667-001-12-9	KPBNHDGDUADAGP-VAWYXSNFSA-N	FK-866	6914657	NAMPT	control	poscon_diverse	O=C(NCCCCC1CCN(CC1)C(=O)c1ccccc1)\C=C\c1cccnc1
BRD-K49350383-001-15-2	WYWHKKSPHMUBEB-UHFFFAOYSA-N	thioguanine	2723601	IMPDH1	control	poscon_diverse	Nc1nc2nc[nH]c2c(=S)[nH]1
BRD-K25243230-001-01-2	XNOPRXBHLZRZKH-DSZYJQQASA-N	oxytocin	439302	AVPR1A	trt		CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
BRD-K70821460-300-02-4	UGYXPZQILZRKJJ-UHFFFAOYSA-N	4-methylhistamine	37463	HRH4	trt		Cc1nc[nH]c1CCN
BRD-K44771174-066-01-0	UMUPQWIGCOZEOY-JOCHJYFZSA-N	ibutamoren	178024	GHSR	trt		CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CN(c3ccccc23)S(C)(=O)=O)CC1
BRD-K50495309-001-02-0	DMWVGXGXHPOEPT-UHFFFAOYSA-N	SRC-kinase-inhibitor-I	1474853	CSK	trt		COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
BRD-K62810658-001-11-4	QFWCYNPOPKQOKV-UHFFFAOYSA-N	PD-98059	4713	BRAF	control	poscon_orf	COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
BRD-A30815329-001-10-5	RZTAMFZIAATZDJ-UHFFFAOYSA-N	felodipine	3333	TNNC1	trt		CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC
BRD-K24283677-001-02-9	QIHBWVVVRYYYRO-ZDUSSCGKSA-N	ME-0328	71571526	PARP3	trt		C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
BRD-K29322660-001-01-9	HGVDHZBSSITLCT-KMFMINBZSA-N	edoxaban	49822384	F10	trt		CN(C)C(=O)[C@@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
BRD-A72351335-001-04-5	OJLOPKGSLYJEMD-URPKTTJQSA-N	misoprostol	5282381	PTGIR	trt		CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
BRD-K76674262-001-05-9	HYFHYPWGAURHIV-JFIAXGOJSA-N	homoharringtonine	285033	RPL3	trt		COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN3CCC[C@]23C=C1OC
BRD-K47738867-001-01-5	XXRCUYVCPSWGCC-UHFFFAOYSA-N	ethyl-pyruvate	12041	TNF	trt		CCOC(=O)C(C)=O
BRD-K76908866-001-08-9	LLVZBTWPGQVVLW-SNAWJCMRSA-N	CP-724714	9874913	ERBB2	control	poscon_cp	COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
BRD-K69877120-001-02-9	FHPOTBQOUBMMCI-UHFFFAOYSA-N	CYM-50260	44620894	S1PR4	trt		FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
BRD-K60150510-001-15-6	SQMWSBKSHWARHU-SDBHATRESA-N	N6-cyclopentyladenosine	657378	SLC29A1	trt		OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CCCC3)ncnc12
BRD-K77220725-003-02-9	GYYRMJMXXLJZAB-UHFFFAOYSA-N	Ro-1138452	9839644	PTGIR	trt		CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1
BRD-K31476763-001-01-5	QNQZWEGMKJBHEM-UHFFFAOYSA-N	AZD9668	46861623	ELANE	trt		Cc1c(cc(C(=O)NCc2ccc(cn2)S(C)(=O)=O)c(=O)n1-c1cccc(c1)C(F)(F)F)-c1ccnn1C
BRD-K19333160-001-01-3	GDVRVPIXWXOKQO-UHFFFAOYSA-N	RKI-1447	60138149	PAK1	control	poscon_cp	Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
BRD-K51899933-001-02-6	KJNNWYBAOPXVJY-UHFFFAOYSA-N	azeliragon	11180124	AGER	trt		CCCCc1nc(cn1-c1ccc(Oc2ccc(Cl)cc2)cc1)-c1ccc(OCCCN(CC)CC)cc1
BRD-K98357249-001-02-9	UZDORQWMYRRLQV-JHOUSYSJSA-N	IRL-2500	5311192	EDNRB	trt		CN([C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)C(=O)c1cc(C)cc(C)c1
BRD-K67017579-001-28-1	RRGUKTPIGVIEKM-UHFFFAOYSA-N	cilostazol	2754	PDE3A	trt		O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
BRD-K92049597-001-21-9	FNYLWPVRPXGIIP-UHFFFAOYSA-N	triamterene	5546	SCNN1G	trt		Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
BRD-K47978074-001-03-2	LENZDBCJOHFCAS-UHFFFAOYSA-N	trometamol	6503	VEGFA	trt		NC(CO)(CO)CO
BRD-K37355418-236-01-6	BNFRJXLZYUTIII-UHFFFAOYSA-N	efaproxiral	122335	HBB	trt		Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
BRD-A99888680-001-05-3	PMXMIIMHBWHSKN-UHFFFAOYSA-N	paliperidone	115237	HTR2C	trt		Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
BRD-K91188791-001-17-5	SRVFFFJZQVENJC-IHRRRGAJSA-N	aloxistatin	65663	CTSG	trt		CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
BRD-K91535048-001-01-2	PFHDWRIVDDIFRP-UHFFFAOYSA-N	EI1	72199293	EZH2	control	poscon_cp	CCC(CC)n1ccc2c(cc(cc12)C#N)C(=O)NCc1c(C)cc(C)[nH]c1=O
BRD-K87691185-001-01-2	XDFKWGIBQMHSOH-UHFFFAOYSA-N	FPS-ZM1	24752728	AGER	trt		Clc1ccc(cc1)C(=O)N(Cc1ccccc1)C1CCCCC1
BRD-K02490038-236-03-8	LPAHKJMGDSJDRG-DJYQTOCQSA-N	BQ-788	5311032	EDNRB	trt		CCCC[C@@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
BRD-K23363278-001-02-1	MTJHLONVHHPNSI-IBGZPJMESA-N	CYT-997	11351021	TUBB	control	poscon_diverse	CCC[C@H](Nc1nc(ncc1C)-c1ccc(NC(=O)NCC)c(OC)c1)c1cccnc1
BRD-K52075715-001-07-5	RAOCRURYZCVHMG-UHFFFAOYSA-N	oxibendazole	4622	TUBB4B	trt		CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1
BRD-K97072811-001-11-4	BGVLELSCIHASRV-QPEQYQDCSA-N	TG-003	1893668	CLK1	control	poscon_cp	CCN1\C(Sc2ccc(OC)cc12)=C\C(C)=O
BRD-K84783599-001-01-0	WXXSNCNJFUAIDG-UHFFFAOYSA-N	riociguat	11304743	GUCY1B1	trt		COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12
BRD-K32730239-001-01-0	NQQBNZBOOHHVQP-UHFFFAOYSA-N	SU3327	11837140	MAPK8	trt		Nc1nnc(Sc2ncc(s2)[N+]([O-])=O)s1
BRD-A63310107-001-04-8	IBAQFPQHRJAVAV-WMEPKMGJSA-N	miglitol	6710690	GAA	trt		OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO
BRD-K07442505-001-05-9	KOCVKGYKBLJEPK-LYBHJNIJSA-N	BAM7	5754137	BAX	trt		CCOc1ccccc1N\N=C1C(=O)N(N=C\1C)c1nc(cs1)-c1ccccc1
BRD-K00259736-001-16-4	IAKHMKGGTNLKSZ-INIZCTEOSA-N	colchicine	6167	TUBB3	trt		COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC
BRD-A08187463-001-12-9	ODUOJXZPIYUATO-UHFFFAOYSA-N	racecadotril	107751	MME	trt		CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
BRD-K18895904-001-16-1	KVWDHTXUZHCGIO-UHFFFAOYSA-N	olanzapine		CHRM2	trt		CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12
BRD-K94342292-001-02-9	MDKAFDIKYQMOMF-UHFFFAOYSA-N	NS-11021	24825677	KCNMA1	trt		FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nnn[nH]2)cc(c1)C(F)(F)F
BRD-K47049295-300-03-1	MAKMQGKJURAJEN-RUZDIDTESA-N	BAN-ORL-24	10296561	OPRL1	trt		O=C(NCCCN1CCC2(CC1)OCc1ccccc21)[C@H]1CCCN1Cc1ccccc1
BRD-K21528677-001-04-4	WBGKWQHBNHJJPZ-LECWWXJVSA-N	desonide	5311066	PLA2G1B	trt		CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
BRD-K93788137-001-05-9	POJZIZBONPAWIV-UHFFFAOYSA-N	PF-431396	11598628	PTK2B	trt		CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
BRD-A91008255-003-24-8	UIEATEWHFDRYRU-UHFFFAOYSA-N	bepridil	2351	TNNC1	trt		CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
BRD-A51831848-001-02-9	JPGQOUSTVILISH-UHFFFAOYSA-N	enflurane	3226	ATP5F1D	trt		FC(F)OC(F)(F)C(F)Cl
BRD-K97091514-001-11-4	GVJHHUAWPYXKBD-IEOSBIPESA-N	vitamin-E	14985	PRKCB	trt		CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
BRD-K01824976-300-02-9	RXWNCPJZOCPEPQ-DYKMBDCPSA-N	puromycin	5702164	RPL23A	trt		COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)OC([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1
BRD-K94863486-001-02-2	MVCQKIKWYUURMU-UHFFFAOYSA-N	cetilistat	9952916	PNLIP	trt		CCCCCCCCCCCCCCCCOc1nc2ccc(C)cc2c(=O)o1
BRD-K45293975-001-01-2	PBCZSGKMGDDXIJ-KRUBCLEUSA-N	7-hydroxystaurosporine	3078519	PDPK1	trt		CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13
BRD-K01826724-003-07-9	KPYSYYIEGFHWSV-UHFFFAOYSA-N	baclofen	2284	KCTD16	trt		NCC(CC(O)=O)c1ccc(Cl)cc1
BRD-K10843433-001-23-5	VYMDGNCVAMGZFE-UHFFFAOYSA-N	phenylbutazone	4781	PTGIS	trt		CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
BRD-K84266862-001-03-2	IFIUFCJFLGCQPH-UHFFFAOYSA-N	BRL-50481	2921148	PDE7A	trt		CN(C)S(=O)(=O)c1cc(ccc1C)[N+]([O-])=O
BRD-K81197548-003-03-9	PKCYYPHSCUSQDK-AYKLPDECSA-N	NSC-632839	5351363	USP1	control	poscon_cp	Cc1ccc(cc1)\C=C1/CNC\C(C1=O)=C/c1ccc(C)cc1
BRD-K82818427-001-05-9	XFILPEOLDIKJHX-QYZOEREBSA-N	batimastat	5362422	MMP2	trt		CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO
BRD-K24696047-001-02-3	AECDBHGVIIRMOI-GRGXKFILSA-N	NVP-AEW541		IGF1R	control	poscon_cp	Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1
BRD-K83896451-001-07-5	ZDXPYRJPNDTMRX-VKHMYHEASA-N	glutamine-(l)	5961	PPAT	trt		N[C@@H](CCC(N)=O)C(O)=O
BRD-K24616672-003-19-3	MFDFERRIHVXMIY-UHFFFAOYSA-N	procaine	4914	HTR3A	trt		CCN(CC)CCOC(=O)c1ccc(N)cc1
BRD-K78122587-300-04-3	VHHVPDKNKPNKHY-JDXGNMNLSA-N	NNC-55-0396	9957280	CATSPER4	trt		CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1
BRD-K72815923-034-01-2	JOLJIIDDOBNFHW-UHFFFAOYSA-N	xanomeline	60809	CHRM2	trt		CCCCCCOc1nsnc1C1=CCCN(C)C1
BRD-K29791386-001-01-8	DSLRVRBSNLHVBH-UHFFFAOYSA-N	2,5-furandimethanol	74663	HBB	trt		OCc1ccc(CO)o1
BRD-K78126613-001-27-7	MJVAVZPDRWSRRC-UHFFFAOYSA-N	menadione	4055	F10	trt		CC1=CC(=O)c2ccccc2C1=O
BRD-K63430059-001-16-4	QXKHYNVANLEOEG-UHFFFAOYSA-N	methoxsalen	4114	CYP1A2	trt		COc1c2occc2cc2ccc(=O)oc12
BRD-K37764012-001-06-9	AYCPARAPKDAOEN-LJQANCHMSA-N	PF-03758309	25227462	PAK4	control	poscon_diverse	CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
BRD-K11558771-001-16-9	JHSXDAWGLCZYSM-UHFFFAOYSA-N	droxinostat	568416	HDAC6	trt		Cc1cc(Cl)ccc1OCCCC(=O)NO
BRD-K20986415-001-02-6	XLSYZSRXVVCHLS-UHFFFAOYSA-N	RGB-286638	11285002	CDK9	trt		COCCN1CCN(Cc2ccc(cc2)-c2n[nH]c3-c4cccc(NC(=O)NN5CCOCC5)c4C(=O)c23)CC1
BRD-K59632282-052-03-1	LOUPRKONTZGTKE-LHHVKLHASA-N	quinidine	441074	KCNK1	trt		COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
BRD-K45746021-003-01-9	XDJCLCLBSGGNKS-UHFFFAOYSA-N	CC-401	10430360	MAPK8	trt		C(CN1CCCCC1)Oc1cccc(c1)-c1n[nH]c2ccc(cc12)-c1ncn[nH]1
BRD-K15179513-001-04-2	LSFLAQVDISHMNB-AFARHQOCSA-N	NVP-ADW742		IGF1R	control	poscon_cp	Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@H](CN2CCCC2)C1
BRD-A63444178-001-01-5	QIHBWVVVRYYYRO-UHFFFAOYSA-N	ME-0328	51147633	PARP3	trt		CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1
BRD-K32292990-001-03-6	RONQPWQYDRPRGG-UHFFFAOYSA-N	CGP-53353	6711154	PRKCB	trt		Fc1ccc(Nc2cc3C(=O)NC(=O)c3cc2Nc2ccc(F)cc2)cc1
BRD-K03406345-001-18-7	NMUSYJAQQFHJEW-KVTDHHQDSA-N	azacitidine	9444	DNMT3A	control	poscon_diverse	Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
BRD-K56740996-001-01-3	ULYONBAOIMCNEH-HNNXBMFYSA-N	flindokalner	214350	KCNMA1	trt		COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(ccc12)C(F)(F)F
BRD-A10188456-001-04-9	UREBDLICKHMUKA-QCYOSJOCSA-N	dexamethasone	5702035	ANXA1	trt		C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
BRD-K59831625-001-03-9	BBDGBGOVJPEFBT-UHFFFAOYSA-N	LDN-212854	60182388	ABL1	trt		C1CN(CCN1)c1ccc(cc1)-c1cnc2c(cnn2c1)-c1cccc2ncccc12
BRD-A24122750-001-03-7	JYLNVJYYQQXNEK-UHFFFAOYSA-N	saclofen	122150	KCTD16	trt		NCC(CS(O)(=O)=O)c1ccc(Cl)cc1
BRD-K26514105-001-02-9	FQUAFMNPXPXOJE-UHFFFAOYSA-N	GSK-37647	743974	FFAR4	trt		COc1ccc(cc1)S(=O)(=O)Nc1c(C)cc(C)cc1C
BRD-K76037122-001-02-5	ZRALSGWEFCBTJO-UHFFFAOYSA-N	guanidine	3520	RNASE1	trt		NC(N)=N
BRD-K30177383-001-02-9	KGPGQDLTDHGEGT-SZUNQUCBSA-N	dalbavancin	16134627	PNLIP	trt		CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2
BRD-K29530284-001-06-2	SGRYPYWGNKJSDL-UHFFFAOYSA-N	amlexanox	2161	FGF1	trt		CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O
BRD-K32821942-001-21-3	LMEKQMALGUDUQG-UHFFFAOYSA-N	azathioprine	2265	PPAT	trt		Cn1cnc(c1Sc1[nH]cnc2ncnc12)[N+]([O-])=O
BRD-K50055394-001-03-6	NBHPRWLFLUBAIE-UHFFFAOYSA-N	halopemide	65490	PLD1	trt		Oc1nc2cc(Cl)ccc2n1C1CCN(CCNC(=O)c2ccc(F)cc2)CC1
BRD-K42352790-001-11-9	LGEQQWMQCRIYKG-DOFZRALJSA-N	anandamide	5281969	GPR55	trt		CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCO
BRD-K91822704-003-07-2	CKTSBUTUHBMZGZ-SHYZEUOFSA-N	torcitabine	13711	DCK	trt		Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
BRD-K90497590-001-07-5	YULUCECVQOCQFQ-UHFFFAOYSA-N	AR-12	10027278	PDPK1	trt		NCC(=O)Nc1ccc(cc1)-n1nc(cc1-c1ccc2c(ccc3ccccc23)c1)C(F)(F)F
BRD-K90747162-001-02-9	CMYHZFCJPORPHY-UHFFFAOYSA-N	KG-5	53328059	FLT3	control	poscon_cp	CSc1nc(N)cc(Oc2ccc(cc2)-c2nnc(Nc3cccc(c3)C(F)(F)F)[nH]2)n1
BRD-K74514084-003-09-2	CUIHSIWYWATEQL-UHFFFAOYSA-N	pazopanib	10113978	FGF1	trt		CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
BRD-K93779381-001-02-9	VDJHFHXMUKFKET-WDUFCVPESA-N	ingenol-mebutate	6918670	PRKCE	trt		C\C=C(\C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]12O)C3=O)C4(C)C
BRD-K61918008-001-07-1	UFJGFNHRMPMALC-UHFFFAOYSA-N	NQDI-1	5522952	CASP3	trt		CCOC(=O)c1c(O)nc2cccc3C(=O)c4ccccc4-c1c23
BRD-K36660044-001-24-2	MXJWRABVEGLYDG-UHFFFAOYSA-N	bufexamac	2466	HDAC6	trt		CCCCOc1ccc(CC(=O)NO)cc1
BRD-K67637637-003-12-6	JBIMVDZLSHOPLA-LSCVHKIXSA-N	olopatadine	25271818	S100B	trt		CN(C)CC\C=C1\c2ccccc2COc2ccc(CC(O)=O)cc12
BRD-K66788707-001-17-6	HBUBKKRHXORPQB-FJFJXFQQSA-N	fludarabine	657237	ADA	trt		Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
BRD-K18131774-001-18-4	OUZWUKMCLIBBOG-UHFFFAOYSA-N	ethoxzolamide	3295	CA5A	trt		CCOc1ccc2nc(sc2c1)S(N)(=O)=O
BRD-K87632963-001-05-9	IIQUYGWWHIHOCF-UHFFFAOYSA-N	GNF-5	44129660	ABL1	trt		OCCNC(=O)c1cccc(c1)-c1ncnc(Nc2ccc(cc2)OC(F)(F)F)c1
BRD-K58049875-001-03-9	NSFFHOGKXHRQEW-AIHSUZKVSA-N	thiostrepton	16154490	FOXM1	trt		CC[C@H](C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC(=N3)\C(NC(=O)[C@@H](NC(=O)c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)=C\C)[C@](C)(O)[C@@H](C)O)[C@H](C)O
BRD-K41599323-001-03-1	DHMTURDWPRKSOA-RUZDIDTESA-N	lonafarnib	148195	KRAS	control	poscon_diverse	NC(=O)N1CCC(CC(=O)N2CCC(CC2)[C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c23)CC1
BRD-K77627880-001-04-0	QQGWEXFLMJGCAL-UHFFFAOYSA-N	A205804	9839311	ICAM1	trt		Cc1ccc(Sc2cncc3sc(cc23)C(N)=O)cc1
BRD-K16810791-001-01-0	XXYGTCZJJLTAGH-UHFFFAOYSA-N	LGK-974	46926973	PORCN	trt		Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C
BRD-K07881437-001-03-8	XKFTZKGMDDZMJI-HSZRJFAPSA-N	danusertib	11442891	RET	control	poscon_diverse	CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
BRD-K44227013-001-15-9	PHXJVRSECIGDHY-UHFFFAOYSA-N	ponatinib	24826799	LYN	trt		CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
BRD-K80935598-001-01-1	ZYVXTMKTGDARKR-UHFFFAOYSA-N	AZ191	72716071	DYRK1B	control	poscon_cp	COc1cc(ccc1Nc1nccc(n1)-c1cn(C)c2cnccc12)N1CCN(C)CC1
BRD-K01825690-065-01-9	PZBPKYOVPCNPJY-UHFFFAOYSA-N	enilconazole	37175	CYP1A2	trt		Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
BRD-K73789395-001-09-9	PYEFPDQFAZNXLI-UHFFFAOYSA-N	ZM-336372	5730	BRAF	control	poscon_orf	CN(C)c1cccc(c1)C(=O)Nc1ccc(C)c(NC(=O)c2ccc(O)cc2)c1
BRD-K28132190-001-02-0	OINGHOPGNMYCAB-INIZCTEOSA-N	NVS-PAK1-1	122187564	PAK1	control	poscon_cp	CC(C)NC(=O)N1CC[C@@H](C1)NC1=Nc2cc(F)ccc2N(CC(F)F)c2ccc(Cl)cc12
BRD-K43236057-001-07-1	HSTZMXCBWJGKHG-CUYWLFDKSA-N	polydatin	5281718	ICAM1	trt		OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
BRD-A93477898-001-04-2	NGTDJJKTGRNNAU-UHFFFAOYSA-N	PETCM	224859	CASP3	trt		OC(Cc1ccncc1)C(Cl)(Cl)Cl
BRD-K36016295-001-05-2	SCELLOWTHJGVIC-BGYRXZFFSA-N	KU-60019	15953870	ATM	trt		C[C@H]1CN(CC(=O)Nc2ccc3Sc4c(Cc3c2)cccc4-c2cc(=O)cc(o2)N2CCOCC2)C[C@@H](C)O1
BRD-K23913458-001-20-7	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	coumarin	323	CA14	trt		O=c1ccc2ccccc2o1
BRD-K22149900-001-05-4	VERWOWGGCGHDQE-UHFFFAOYSA-N	ceritinib	57379345	ALK	trt		CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
BRD-K24282351-001-02-9	LPGBXHWIQNZEJB-UHFFFAOYSA-N	TUG-891	57522038	FFAR4	trt		Cc1ccc(cc1)-c1ccc(F)cc1COc1ccc(CCC(O)=O)cc1
BRD-K53972329-001-12-9	HFNKQEVNSGCOJV-OAHLLOKOSA-N	ruxolitinib	25126798	JAK1	control	poscon_cp	N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
BRD-K09787262-001-03-9	FYIBXBFDXNPBSF-UHFFFAOYSA-N	TCN201	4787937	GRIN2A	trt		Fc1ccc(cc1Cl)S(=O)(=O)NCc1ccc(cc1)C(=O)NNC(=O)c1ccccc1
BRD-K80451230-051-02-6	BDNFQGRSKSQXRI-XMMPIXPASA-N	zamifenacin	3086618	CHRM3	trt		C(Cc1ccc2OCOc2c1)N1CCC[C@H](C1)OC(c1ccccc1)c1ccccc1
BRD-K50199947-001-07-9	NBTNHSGBRGTFJS-UHFFFAOYSA-N	WH-4-023	11844351	LCK	trt		COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(cc3)N3CCN(C)CC3)n2)c(OC)c1
BRD-K38775274-001-22-1	UREBDLICKHMUKA-CXSFZGCWSA-N	dexamethasone	5743	ANXA1	trt		C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
BRD-K09295674-001-09-8	UCAGLBKTLXCODC-UHFFFAOYSA-N	carzenide	8739	CA14	trt		NS(=O)(=O)c1ccc(cc1)C(O)=O
BRD-A18763547-300-05-5	KUUJEXLRLIPQQJ-UHFFFAOYSA-N	BAX-channel-blocker	2729027	BAX	trt		OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc12
BRD-K71106091-001-09-5	GIUYCYHIANZCFB-FJFJXFQQSA-N	fludarabine-phosphate	30751	DCK	trt		Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
BRD-K36055864-001-19-2	YPHMISFOHDHNIV-FSZOTQKASA-N	cycloheximide	6197	RPL3	trt		C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1
BRD-K37864785-001-01-0	NDNKNUMSTIMSHQ-URZKGLGPSA-N	GW-311616	9800961	ELANE	trt		CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)\C=C\CN2CCCCC2)N(C1=O)S(C)(=O)=O
BRD-K36740062-001-07-9	QTBWCSQGBMPECM-UHFFFAOYSA-N	GSK1070916	46885626	CYP3A4	trt		CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
BRD-K97181089-003-24-7	XSDQTOBWRPYKKA-UHFFFAOYSA-N	amiloride	16231	ASIC1	trt		NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
BRD-K89517477-001-03-9	CQKBSRPVZZLCJE-UHFFFAOYSA-N	TC-S-7004	57523919	DYRK1B	control	poscon_cp	COc1ncc2cc(C(=O)Nc3cc(ccc3Cl)C(=O)NCc3cccc(Cl)c3)c(=O)[nH]c2n1
BRD-K59325863-001-04-4	SJFBTAPEPRWNKH-CCKFTAQKSA-N	delanzomib	24800541	CTSG	trt		CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)-c1ccccc1)[C@@H](C)O)B(O)O
BRD-K25311561-001-10-7	XRKYMMUGXMWDAO-UHFFFAOYSA-N	KU-55933	5278396	ATM	trt		O=c1cc(oc(c1)-c1cccc2Sc3ccccc3Sc12)N1CCOCC1
BRD-A31564021-001-01-8	PIWKPBJCKXDKJR-UHFFFAOYSA-N	isoflurane	3763	ATP5F1D	trt		FC(F)OC(Cl)C(F)(F)F
BRD-A37704979-001-12-3	CDMGBJANTYXAIV-UHFFFAOYSA-N	SB-203580	176155	MAPK14	control	poscon_orf	CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
BRD-A65597028-003-09-9	HQGWKNGAKBPTBX-UHFFFAOYSA-N	RX-821002	108094	ADRA2B	trt		COC1(COc2ccccc2O1)C1=NCCN1
BRD-K61642990-001-01-0	LRRMQNGSYOUANY-OMCISZLKSA-N	FERb-033		ERBB2	control	poscon_cp	O\N=C\c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
BRD-A74391928-051-04-9	ALOBUEHUHMBRLE-UHFFFAOYSA-N	ibutilide	60753	KCNK1	trt		CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
BRD-K53234107-001-01-6	QESQGTFWEQMCMH-UHFFFAOYSA-N	IWP-L6	71601111	PORCN	trt		O=C(CSc1nc2CCSc2c(=O)n1-c1ccccc1)Nc1ccc(cn1)-c1ccccc1
BRD-K03601870-001-02-9	FABUFPQFXZVHFB-PVYNADRNSA-N	ixabepilone	6445540	TUBB4B	trt		C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1
BRD-K09143580-001-02-9	IYAYHZZWYNXHEQ-UHFFFAOYSA-N	AK-7	1328033	SIRT2	trt		Brc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCCCCC2)c1
BRD-K06890060-001-10-9	NMKJFZCBCIUYHI-UHFFFAOYSA-N	alda-1	831629	ALDH2	trt		Clc1cccc(Cl)c1C(=O)NCc1ccc2OCOc2c1
BRD-K50398167-236-22-7	SBDNJUWAMKYJOX-UHFFFAOYSA-N	meclofenamic-acid	4037	KCNQ2	trt		Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
BRD-K13533483-001-16-2	PMATZTZNYRCHOR-CGLBZJNRSA-N	cyclosporine	5284373	FPR1	trt		CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
BRD-K81405859-300-01-4	IPSSXIMJJXSJQB-FQEVSTJZSA-N	JTE-607	9938545	TNF	trt		CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
BRD-K61397605-001-09-9	OHRURASPPZQGQM-GCCNXGTGSA-N	romidepsin	5352062	HDAC3	control	poscon_cp	C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C
BRD-A69651145-003-11-4	ZZZRUAITSXLWBH-CSYJEMQYSA-N	minocycline	54575046	IL1B	trt		CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
BRD-K73319509-001-12-9	PDMUGYOXRHVNMO-UHFFFAOYSA-N	PF-04217903	17754438	MET	control	poscon_cp	OCCn1cc(cn1)-c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
BRD-K91370081-001-25-1	YKJYKKNCCRKFSL-RDBSUJKOSA-N	anisomycin	253602	RPL23A	trt		COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
BRD-K55966568-001-09-6	NHFDRBXTEDBWCZ-ZROIWOOFSA-N	orantinib	5329099	AURKB	control	poscon_cp	Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1CCC(O)=O
BRD-K76792669-001-08-1	KRKNYBCHXYNGOX-UHFFFAOYSA-N	citric-acid	19782904	RNASE1	trt		OC(=O)CC(O)(CC(O)=O)C(O)=O
BRD-K48722258-300-11-0	QVZCXCJXTMIDME-UHFFFAOYSA-N	dilazep	3074	SLC29A1	trt		COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
BRD-K21728777-001-02-3	IVUGFMLRJOCGAS-UHFFFAOYSA-N	AMG900	24856041	AURKB	control	poscon_cp	Cc1csc(c1)-c1nnc(Nc2ccc(Oc3ncccc3-c3ccnc(N)n3)cc2)c2ccccc12
BRD-K70778732-003-27-5	PHLBKPHSAVXXEF-UHFFFAOYSA-N	trazodone	5533	HTR2C	trt		Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1
BRD-A72483914-001-03-7	JVGBTTIJPBFLTE-UHFFFAOYSA-N	spiroxatrine	5268	ADRA2B	trt		O=C1NCN(c2ccccc2)C11CCN(CC2COc3ccccc3O2)CC1
BRD-K91456750-001-01-9	PYNXFZCZUAOOQC-UTKZUKDTSA-N	sacubitril	9811834	MME	trt		CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O
BRD-K25412176-001-04-9	AFJRDFWMXUECEW-LBPRGKRZSA-N	GSK2110183	46843057	AKT1	control	poscon_diverse	Cn1ncc(Cl)c1-c1cc(sc1Cl)C(=O)N[C@H](CN)Cc1cccc(F)c1
BRD-K64054020-001-04-9	KAQKFAOMNZTLHT-OZUDYXHBSA-N	epoprostenol	5282411	PTGIS	trt		CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC(O)=O
BRD-K61250553-003-30-6	RDOIQAHITMMDAJ-UHFFFAOYSA-N	loperamide	3955	OPRM1	trt		CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
BRD-K16730910-001-12-9	FNHKPVJBJVTLMP-UHFFFAOYSA-N	regorafenib	11167602	DDR2	trt		CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1
BRD-K01666412-001-02-0	ONIBWKKTOPOVIA-BYPYZUCNSA-N	L-proline	145742	P3H1	trt		OC(=O)[C@@H]1CCCN1
BRD-K50836978-001-04-9	PMXCMJLOPOFPBT-HNNXBMFYSA-N	purvalanol-a	456214	CDK2	control	poscon_orf	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
BRD-K26989966-001-04-3	DPJNKUOXBZSZAI-UHFFFAOYSA-N	UNC1999	72551585	EZH2	control	poscon_cp	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C
BRD-K51265828-001-02-9	WATNXVHKRRTUFK-UHFFFAOYSA-N	M-25	44250034	DHH	trt		CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccc1OC
BRD-K49223707-001-01-0	YCYMCMYLORLIJX-SNVBAGLBSA-N	arundic-acid	208925	S100B	trt		CCCCCC[C@@H](CCC)C(O)=O
BRD-K52960356-001-15-5	VGZSUPCWNCWDAN-UHFFFAOYSA-N	acetohexamide	1989	KCNJ1	trt		CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
BRD-A91822151-001-05-0	RYEFFICCPKWYML-UHFFFAOYSA-N	picrotin	4815	GLRA3	trt		CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC33C(=O)OC2C13C
BRD-K54330070-001-15-4	QHKYPYXTTXKZST-UHFFFAOYSA-N	SB-202190		MAPK14	control	poscon_orf	Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
BRD-K60476892-001-17-9	OQQVFCKUDYMWGV-UHFFFAOYSA-N	YC-1	5712	GUCY1B1	trt		OCc1ccc(o1)-c1nn(Cc2ccccc2)c2ccccc12
BRD-K80666802-003-02-9	QWJOPXDAQCDRRM-UHFFFAOYSA-N	CYM-50358	53358422	S1PR4	trt		Cc1cc(CN)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
BRD-K51662849-001-05-4	NITYDPDXAAFEIT-DYVFJYSZSA-N	ilomastat	132519	MMP2	trt		CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
BRD-K33882852-003-04-9	ALBKMJDFBZVHAK-UHFFFAOYSA-N	ZK-93423	121926	GABRB2	control	poscon_diverse	CCOC(=O)c1ncc2[nH]c3ccc(OCc4ccccc4)cc3c2c1COC
BRD-K86930074-001-06-9	XXJWYDDUDKYVKI-UHFFFAOYSA-N	cediranib	9933475	CSF1R	trt		COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
BRD-K12502280-001-16-9	JOOXLOJCABQBSG-UHFFFAOYSA-N	TG-101348	16722836	BRD4	control	poscon_cp	Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
BRD-K72726508-001-02-1	KAJXOWFGKYKMMZ-UHFFFAOYSA-N	arcyriaflavin-a	5327723	CCND1	trt		O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
BRD-K77060810-001-01-5	NEMHKCNXXRQYRF-UHFFFAOYSA-N	AZD1283	23649325	P2RY12	trt		CCOC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)C(=O)NS(=O)(=O)Cc1ccccc1
BRD-K22134346-001-21-5	RYMZZMVNJRMUDD-HGQWONQESA-N	simvastatin	54454	ITGB2	trt		CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
BRD-K16761703-001-03-8	OAVGBZOFDPFGPJ-UHFFFAOYSA-N	sotrastaurin	10296883	PRKCE	trt		CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1
BRD-K61688984-001-06-9	BLVQHYHDYFTPDV-VCABWLAWSA-N	RGFP966	56650312	HDAC3	control	poscon_cp	Nc1cc(F)ccc1NC(=O)\C=C\c1cnn(C\C=C\c2ccccc2)c1
BRD-K06674495-334-04-0	MQQNFDZXWVTQEH-UHFFFAOYSA-N	nafamostat	4413	ASIC1	trt		NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2cc(ccc2c1)C(N)=N
BRD-A36217750-001-16-3	MBGGBVCUIVRRBF-UHFFFAOYSA-N	sulfinpyrazone	5342	FPR1	trt		O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1
BRD-K78692225-001-24-5	VHOGYURTWQBHIL-UHFFFAOYSA-N	leflunomide	3899	PTK2B	trt		Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
BRD-K69122748-001-10-1	TYNLGDBUJLVSMA-UHFFFAOYSA-N	diacerein	26248	IL1B	trt		CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O
BRD-K16803204-001-02-9	RIJLVEAXPNLDTC-UHFFFAOYSA-N	filgotinib	49831257	JAK1	control	poscon_cp	O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
BRD-A00827783-001-24-6	KSCFJBIXMNOVSH-UHFFFAOYSA-N	dyphylline	3182	PDE7A	trt		Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O
BRD-K27539181-001-09-9	HTSLEZOTMYUPLU-UHFFFAOYSA-N	ML-193	1261822	GPR55	trt		Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(nc4c(C)cc(C)cc34)-c3ccccn3)cc2)c1C
BRD-A23124853-001-01-4	IIXWYSCJSQVBQM-UHFFFAOYSA-N	PF-06463922	78162481	ALK	trt		CC1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N
BRD-K37385792-003-02-1	IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan	151171	AVPR1A	trt		Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1
BRD-A89164055-001-04-9	LXANPKRCLVQAOG-UHFFFAOYSA-N	sorbinil	5252	AKR1B1	trt		Fc1ccc2OCCC3(NC(=O)NC3=O)c2c1
BRD-K20897876-001-10-0	JDVVGAQPNNXQDW-TVNFTVLESA-N	castanospermine	54445	GAA	trt		O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
BRD-K50498985-001-03-3	SZBGQDXLNMELTB-UHFFFAOYSA-N	taladegib	49848070	DHH	trt		CN(C1CCN(CC1)c1nnc(-c2ccnn2C)c2ccccc12)C(=O)c1ccc(F)cc1C(F)(F)F
BRD-K11796549-001-06-9	UQNAFPHGVPVTAL-UHFFFAOYSA-N	NBQX	3272524	GRIN2A	trt		NS(=O)(=O)c1cccc2c1c(cc1[nH]c(=O)c(=O)[nH]c21)[N+]([O-])=O
BRD-K01825589-310-02-9	VCKUSRYTPJJLNI-UHFFFAOYSA-N	terazosin	5401	KCNH7	trt		COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
BRD-K16472653-001-03-9	MENNDDDTIIZDDN-UHFFFAOYSA-N	SirReal-2	1096292	SIRT2	trt		Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
BRD-A72767275-003-01-6	WJBLNOPPDWQMCH-UHFFFAOYSA-N	nalmefene	4422	OPRM1	trt		Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=C)CCC35O
BRD-A82396632-008-28-2	BYBLEWFAAKGYCD-UHFFFAOYSA-N	miconazole	4189	KCNN1	trt		Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
BRD-K91543828-001-02-0	FPVKHBSQESCIEP-JQCXWYLXSA-N	pentostatin	439693	ADA	trt		OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12
BRD-A22713669-001-03-5	AJVXVYTVAAWZAP-UHFFFAOYSA-N	BVT-948	44483339	PTPN2	trt		CC1(C)C2C(=NC1=O)c1ccccc1C(=O)C2=O
BRD-K56810756-003-07-7	RIKMMFOAQPJVMX-UHFFFAOYSA-N	fomepizole	3406	ADH1C	trt		Cc1cn[nH]c1
BRD-A83029242-001-08-7	DTGLZDAWLRGWQN-UHFFFAOYSA-N	prasugrel	6918456	P2RY12	trt		CC(=O)Oc1cc2CN(CCc2s1)C(C(=O)C1CC1)c1ccccc1F
BRD-K99616396-316-05-3	RAHBGWKEPAQNFF-UHFFFAOYSA-N	motesanib	11667893	KDR	trt		CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
BRD-K47557313-001-03-9	IHLVSLOZUHKNMQ-UHFFFAOYSA-N	LY2109761	11655119	TGFBR1	trt		C(CN1CCOCC1)Oc1ccc2c(ccnc2c1)-c1c(nn2CCCc12)-c1ccccn1
BRD-A64173453-015-03-1	DEQANNDTNATYII-UHFFFAOYSA-N	octreotide	383414	SSTR2	trt		CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1
BRD-K44432556-001-02-2	QNRODODTMXCRKU-UHFFFAOYSA-N	ML-228	46742353	HIF1A	trt		C(Nc1nc(nnc1-c1ccccc1)-c1ccccn1)c1ccc(cc1)-c1ccccc1
BRD-A84687895-001-03-2	FAIIFDPAEUKBEP-UHFFFAOYSA-N	nilvadipine	4494	CACNA2D3	trt		COC(=O)C1=C(NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C)C#N
BRD-K36927236-001-30-0	ZNNLBTZKUZBEKO-UHFFFAOYSA-N	glyburide	3488	SLCO2B1	trt		COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
BRD-K19227686-001-18-6	KJFMBFZCATUALV-UHFFFAOYSA-N	phenolphthalein	4764	UGT1A9	trt		Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
BRD-K16542329-001-13-5	REZGGXNDEMKIQB-UHFFFAOYSA-N	zaprinast	5722	PDE4D	trt		CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
BRD-A86665761-001-01-1	TZDUHAJSIBHXDL-UHFFFAOYSA-N	gabapentin-enacarbil	9883933	CACNB4	trt		CC(C)C(=O)OC(C)OC(=O)NCC1(CC(O)=O)CCCCC1
BRD-K57708067-001-02-9	NLSSUSRERAMBTA-UHFFFAOYSA-N	TFC-007	16040067	HPGDS	trt		O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
BRD-A48180038-003-24-3	HWHLPVGTWGOCJO-UHFFFAOYSA-N	trihexyphenidyl	5572	CHRM3	trt		OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
BRD-K36574127-001-04-9	NYNZQNWKBKUAII-KBXCAEBGSA-N	LOXO-101	46188928	NTRK1	trt		O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F
BRD-A01078468-001-14-8	PBBGSZCBWVPOOL-UHFFFAOYSA-N	hexestrol	3606	AKR1C1	trt		CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1
BRD-K67915505-001-01-2	WSMQUUGTQYPVPD-OAHLLOKOSA-N	NVP-HSP990	46216556	HSP90AB1	trt		COc1cccc(n1)-c1cc(F)ccc1[C@H]1Cc2nc(N)nc(C)c2C(=O)N1
BRD-K14681867-001-01-6	NHXLMOGPVYXJNR-ATOGVRKGSA-N	somatostatin	101826531	SSTR2	trt		C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N
BRD-K61845293-300-03-9	AOZPVMOOEJAZGK-UHFFFAOYSA-N	DDR1-IN-1	72836888	DDR2	trt		CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1
BRD-K01825660-322-01-9	SNICXCGAKADSCV-UHFFFAOYSA-N	nicotine	942	TBXAS1	trt		CN1CCCC1c1cccnc1
BRD-K06426971-001-04-9	HFPLHASLIOXVGS-UHFFFAOYSA-N	ryuvidine	481747	CDK4	trt		Cc1nc2c(s1)C(=O)C=C(Nc1ccc(C)cc1)C2=O
BRD-K48830578-001-01-9	ICDMLAQPOAVWNH-HAAQQRBASA-N	OMDM-2	6604915	GPR119	trt		CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](CO)Cc1ccc(O)cc1
BRD-K53061490-003-13-9	SHZKQBHERIJWAO-AATRIKPKSA-N	ozagrel	5282440	TBXAS1	trt		OC(=O)\C=C\c1ccc(Cn2ccnc2)cc1
BRD-A10739734-003-09-8	RATZLMXRALDSJW-UHFFFAOYSA-N	efaroxan	72016	ADORA2A	trt		CCC1(Cc2ccccc2O1)C1=NCCN1
BRD-K64034691-001-01-9	WDENQIQQYWYTPO-IBGZPJMESA-N	acalabrutinib	71226662	BTK	trt		CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12
BRD-K20093108-001-02-3	NXNKJLOEGWSJGI-BKMJKUGQSA-N	BMS-587101	11635371	ITGB2	trt		CN1C(=O)N(C(=O)[C@]11CN(Cc2cc(cs2)C(O)=O)C[C@H]1c1ccc(cc1)C#N)c1cc(Cl)cc(Cl)c1
BRD-A25569250-001-03-3	LLIFMNUXGDHTRO-UHFFFAOYSA-N	KI-16425	10367662	LPAR1	trt		CC(OC(=O)Nc1c(C)noc1-c1ccc(CSCCC(O)=O)cc1)c1ccccc1Cl
BRD-K12102668-001-25-5	NOIIUHRQUVNIDD-UHFFFAOYSA-N	nialamide	4472	COMT	trt		O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
BRD-A58048407-001-20-4	UIAGMCDKSXEBJQ-UHFFFAOYSA-N	nimodipine	4497	CACNB4	trt		COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C
BRD-K70358946-001-14-0	CEUORZQYGODEFX-UHFFFAOYSA-N	aripiprazole	60795	HTR3A	trt		Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
BRD-K77087341-001-02-4	UPWGQKDVAURUGE-KTKRTIGZSA-N	2-Oleoylglycerol	5319879	GPR119	trt		CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
BRD-K18289362-001-03-9	ZESFDAKNYJQYKO-UHFFFAOYSA-N	PF-915275	23725123	HSD11B1	trt		Nc1cccc(NS(=O)(=O)c2ccc(cc2)-c2ccc(cc2)C#N)n1
BRD-K55567017-001-12-3	HKQYGTCOTHHOMP-UHFFFAOYSA-N	formononetin	5280378	ADH1C	trt		COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
BRD-K31170746-001-03-9	QUGDTMONBLMLLD-UHFFFAOYSA-N	ANR-94	11805896	ADORA2A	trt		CCOc1nc2c(N)ncnc2n1CC
BRD-A18992208-003-02-7	ZDXUKAKRHYTAKV-UHFFFAOYSA-N	lercanidipine	65866	CACNG1	trt		COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1
BRD-K80970344-201-10-9	VSWDORGPIHIGNW-UHFFFAOYSA-N	pyrrolidine-dithiocarbamate	65351	HSD11B1	trt		SC(=S)N1CCCC1
BRD-A69636825-003-04-7	HSUGRBWQSSZJOP-UHFFFAOYSA-N	diltiazem	3076	CACNG1	trt		COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O
BRD-K87782578-001-03-9	KXBDTLQSDKGAEB-UHFFFAOYSA-N	AVL-292	59174488	BTK	trt		COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
BRD-K98763141-001-30-8	JZFPYUNJRRFVQU-UHFFFAOYSA-N	niflumic-acid	4488	UGT1A9	trt		OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
BRD-K19975102-001-02-0	YYDUWLSETXNJJT-MTJSOVHGSA-N	GNF-5837	59397065	NTRK1	trt		Cc1ccc(NC(=O)Nc2cc(ccc2F)C(F)(F)F)cc1Nc1ccc2c(NC(=O)\C2=C/c2ccc[nH]2)c1
	IAZDPXIOMUYVGZ-UHFFFAOYSA-N	DMSO	679		control	negcon	CS(=O)C