TTD_Target_ID	Target_Name	TTD_Drug_ID	Drug_Name	Drug_Highest_Status	Drug_PubchemID	Molecular_Formula	Molecular_Weight	Canonical_SMILES	Activity	Binder_Type
T06455	Cytochrome P450 2A6	D00YZD	Dolutegravir	Approved	54726191	C20H19F2N3O5	419.4	C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	D09XQF	Isoniazid	Approved	3767	C6H7N3O	137.14	C1=CN=CC=C1C(=O)NN	Ki = 60000 nM	Poor binder
T06455	Cytochrome P450 2A6	D0K9MY	Saxagliptin	Approved	11243969	C18H25N3O2	315.4	C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	D0T8GD	Nicotine	Approved	89594	C10H14N2	162.23	CN1CCC[C@H]1C2=CN=CC=C2	Ki = 130000 nM	Poor binder
T06455	Cytochrome P450 2A6	D06ZEO	BAY 1021189	Phase 3	54674461	C19H16F2N8O2	426.4	COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	D0LU9X	Tetra-hydro-oxazolopyridine derivative 3	Patented	74221950	C18H12ClF2N3O2	375.8	C1CN(CC2=C1OC(=N2)C3=NC=C(C=C3)F)C(=O)C4=CC(=CC(=C4)Cl)F	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	D04RLX	Tariquidar	Discontinued in Phase 2	148201	C38H38N4O6	646.7	COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	B0A2LY	4-Chlorobiphenyl	Investigative	16323	C12H9Cl	188.65	C1=CC=C(C=C1)C2=CC=C(C=C2)Cl	IC50 = 149968.48 nM	Poor binder
T06455	Cytochrome P450 2A6	B1G5XH	2-Methylquinoline	Investigative	7060	C10H9N	143.18	CC1=NC2=CC=CC=C2C=C1	IC50 = 190000 nM	Poor binder
T06455	Cytochrome P450 2A6	B1WF6L	3-Bromo-5-thiophen-3-yl-pyridine	Investigative	11276492	C9H6BrNS	240.12	C1=CSC=C1C2=CC(=CN=C2)Br	IC50 = 165000 nM	Poor binder
T06455	Cytochrome P450 2A6	B2AVH0	2-(3,4-Dimethoxyphenyl)-5-(3-methoxypropyl)benzofuran	Investigative	24764491	C20H22O4	326.4	COCCCC1=CC2=C(C=C1)OC(=C2)C3=CC(=C(C=C3)OC)OC	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B2E9UL	Pyridine, 2-methoxy-5-(3-methyl-2-thienyl)-	Investigative	11206520	C11H11NOS	205.28	CC1=C(SC=C1)C2=CN=C(C=C2)OC	Ki ~ 67000 nM	Poor binder
T06455	Cytochrome P450 2A6	B2YTS8	2-Phenyl-5-(5-methyl-3-pyridinylmethyl)pyridine	Investigative	57330086	C18H16N2	260.3	CC1=CC(=CN=C1)CC2=CN=C(C=C2)C3=CC=CC=C3	IC50 = 106000 nM	Poor binder
T06455	Cytochrome P450 2A6	B36BNZ	N-(2-(4-(4-(3,4-Dimethoxybenzyl)piperazin-1-yl)phenylcarbamoyl)phenyl)quinoline-3-carboxamide	Investigative	44428924	C36H35N5O4	601.7	COC1=C(C=C(C=C1)CN2CCN(CC2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	B38XUQ	Benzo[b]thiophene-2-carboxylic acid	Investigative	95864	C9H6O2S	178.21	C1=CC=C2C(=C1)C=C(S2)C(=O)O	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	B4E0LG	(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide	Investigative	121345502	C28H39N5O2	477.6	CC1=CC(=C(C=C1)NC(=O)[C@H]2CN(C[C@@H]2C3=NN=C(N3C4CC4)C5CC(C5)CC(C)C)C(=O)C)C	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B4QX3P	Dimethyl[3-(pyridin-3-yl)prop-2-yn-1-yl]amine	Investigative	10654534	C10H12N2	160.22	CN(C)CC#CC1=CN=CC=C1	Ki = 67500 nM	Poor binder
T06455	Cytochrome P450 2A6	B4WK9L	4-Cyanobenzaldehyde	Investigative	66042	C8H5NO	131.13	C1=CC(=CC=C1C=O)C#N	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	B5GN2U	Pyridine, 3-methyl-5-(3-methyl-2-thienyl)-	Investigative	44388702	C11H11NS	189.28	CC1=C(SC=C1)C2=CN=CC(=C2)C	IC50 = 66000 nM	Poor binder
T06455	Cytochrome P450 2A6	B6G1YB	5-Bromo-1-benzofuran-2-carbaldehyde	Investigative	2795535	C9H5BrO2	225.04	C1=CC2=C(C=C1Br)C=C(O2)C=O	IC50 = 72000 nM	Poor binder
T06455	Cytochrome P450 2A6	B6I1YL	4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine	Investigative	17751819	C18H20ClN5	341.8	C1CN(CCC1(CC2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B6L7QG	CID 44123747	Investigative	44123747	C22H25FN6O2	424.5	C[C@]1(CCCN(C1)C2=CC3=C(N2CC4=C(C=CC(=C4)F)C#N)C(=O)N(C(=O)N3C)C)N	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B6XI5J	Shogaol	Investigative	5281794	C17H24O3	276.4	CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC	IC50 = 83300 nM	Poor binder
T06455	Cytochrome P450 2A6	B76INK	Myosmine	Investigative	442649	C9H10N2	146.19	C1CC(=NC1)C2=CN=CC=C2	IC50 = 187000 nM	Poor binder
T06455	Cytochrome P450 2A6	B76PSL	6-Chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine	Investigative	71454279	C22H23Cl2N7	456.4	CC1=NN(C=C1C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=CC=C(C=C5)Cl)Cl)C	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B7F8QU	1-Cyclohexylmethyl-1H-imidazole	Investigative	20148465	C10H16N2	164.25	C1CCC(CC1)CN2C=CN=C2	IC50 = 170000 nM	Poor binder
T06455	Cytochrome P450 2A6	B89QYZ	US9447092, Comparator 1, Example 56	Investigative	57897195	C20H21BrN8	453.3	CN1C=C(C=N1)C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=CN=CC=C5)Br	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B8B7WR	(3-Fluorophenyl)-[2-(5-fluoropyridin-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone	Investigative	74222036	C18H13F2N3O2	341.3	C1CN(CC2=C1OC(=N2)C3=NC=C(C=C3)F)C(=O)C4=CC(=CC=C4)F	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	B8IW0M	2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile	Investigative	2779861	C10H6ClNS	207.68	C1=CC2=C(C=C1Cl)C(=CS2)CC#N	IC50 = 51000 nM	Poor binder
T06455	Cytochrome P450 2A6	B8Z3IX	Indole-3-carboxaldehyde	Investigative	10256	C9H7NO	145.16	C1=CC=C2C(=C1)C(=CN2)C=O	IC50 = 79000 nM	Poor binder
T06455	Cytochrome P450 2A6	B8ZAE9	5-Pyridin-3-yl-furan-2-carbaldehyde oxime	Investigative	91097699	C10H8N2O2	188.18	C1=CC(=CN=C1)C2=CC=C(O2)CN=O	IC50 = 82300 nM	Poor binder
T06455	Cytochrome P450 2A6	B95GVL	3-(5-Nitrothiophen-2-yl)pyridine	Investigative	25817326	C9H6N2O2S	206.22	C1=CC(=CN=C1)C2=CC=C(S2)[N+](=O)[O-]	IC50 = 118000 nM	Poor binder
T06455	Cytochrome P450 2A6	B9BMC3	Phenanthrene	Investigative	995	C14H10	178.23	C1=CC=C2C(=C1)C=CC3=CC=CC=C32	IC50 = 97000 nM	Poor binder
T06455	Cytochrome P450 2A6	BAZ27J	2-[(3R)-3-Aminopiperidin-1-yl]-3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;hydrochloride	Investigative	71461809	C24H24Cl2FN5O3	520.4	CN1C2=C(C=CC(=C2)C(=O)O)C3=C(C1=O)N(C(=N3)N4CCC[C@H](C4)N)CC5=C(C=CC(=C5)F)Cl.Cl	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BB74QC	6-Methyl-2,3'-bipyridine	Investigative	14345241	C11H10N2	170.21	CC1=NC(=CC=C1)C2=CN=CC=C2	IC50 = 58900 nM	Poor binder
T06455	Cytochrome P450 2A6	BB7ZR6	2-Methoxynaphthalene	Investigative	7119	C11H10O	158.2	COC1=CC2=CC=CC=C2C=C1	IC50 = 61944.11 nM	Poor binder
T06455	Cytochrome P450 2A6	BBR1Y4	1-Tetralone	Investigative	10724	C10H10O	146.19	C1CC2=CC=CC=C2C(=O)C1	IC50 = 51999.6 nM	Poor binder
T06455	Cytochrome P450 2A6	BCX5A7	2-Naphthol	Investigative	8663	C10H8O	144.17	C1=CC=C2C=C(C=CC2=C1)O	IC50 = 139958.73 nM	Poor binder
T06455	Cytochrome P450 2A6	BD8A1O	2,3-Dichloronaphthalene	Investigative	16312	C10H6Cl2	197.06	C1=CC=C2C=C(C(=CC2=C1)Cl)Cl	IC50 ~ 60000 nM	Poor binder
T06455	Cytochrome P450 2A6	BD8W1U	3-(2H-Tetrazol-5-yl)pyridine	Investigative	151091	C6H5N5	147.14	C1=CC(=CN=C1)C2=NNN=N2	Ki = 64800 nM	Poor binder
T06455	Cytochrome P450 2A6	BDIG97	2-Chloro-3-methyl-5-(3-methylthiophen-2-yl)pyridine	Investigative	59590439	C11H10ClNS	223.72	CC1=C(SC=C1)C2=CN=C(C(=C2)C)Cl	IC50 = 191000 nM	Poor binder
T06455	Cytochrome P450 2A6	BE6AU0	1,4-Dibromobenzene	Investigative	7804	C6H4Br2	235.9	C1=CC(=CC=C1Br)Br	IC50 = 59000 nM	Poor binder
T06455	Cytochrome P450 2A6	BE7O0P	3-((4-(6-Chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-1,2,4-oxadiazole	Investigative	71454277	C18H20ClN9O	413.9	CC1=NN(C=C1C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=NOC=N5)Cl)C	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BEP12S	1-Methylisoquinoline	Investigative	15592	C10H9N	143.18	CC1=NC=CC2=CC=CC=C12	IC50 = 59979.11 nM	Poor binder
T06455	Cytochrome P450 2A6	BFTE30	US9447092, Comparator 2, Example 57	Investigative	57897151	C22H25BrN8	481.4	CC1=C(C(=NN1C)C)C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=CN=CC=C5)Br	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BG3V1A	1,6-Dimethylnaphthalene	Investigative	11328	C12H12	156.22	CC1=CC2=CC=CC(=C2C=C1)C	IC50 = 130000 nM	Poor binder
T06455	Cytochrome P450 2A6	BGM89L	5-(Pyridin-3-yl)pyrimidine	Investigative	16654683	C9H7N3	157.17	C1=CC(=CN=C1)C2=CN=CN=C2	IC50 = 165000 nM	Poor binder
T06455	Cytochrome P450 2A6	BHIF76	3-((4-(6-Chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methyl-1,2,4-oxadiazole	Investigative	71463198	C19H22ClN9O	427.9	CC1=NN(C=C1C2=NC3=NC=C(C(=C3N2)N4CCN(CC4)CC5=NOC(=N5)C)Cl)C	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BHT8B6	2-Bromobenzofuran	Investigative	2776264	C8H5BrO	197.03	C1=CC=C2C(=C1)C=C(O2)Br	IC50 = 140000 nM	Poor binder
T06455	Cytochrome P450 2A6	BI3O8C	4-Bromoindole	Investigative	676494	C8H6BrN	196.04	C1=CC2=C(C=CN2)C(=C1)Br	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BIB6V4	2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)acetonitrile	Investigative	659526	C4H4N4S2	172.2	C(C#N)SC1=NN=C(S1)N	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BKO4X8	Anabaseine	Investigative	18985	C10H12N2	160.22	C1CCN=C(C1)C2=CN=CC=C2	IC50 = 120000 nM	Poor binder
T06455	Cytochrome P450 2A6	BLF2V0	JTZ-951 HCl	Investigative	67049587	C17H17ClN4O4	376.8	C1=CC=C(C=C1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)NCC(=O)O.Cl	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BM74ZN	2-Chloro-6-(2,2,2-trifluoroethoxy)benzonitrile	Investigative	2806034	C9H5ClF3NO	235.59	C1=CC(=C(C(=C1)Cl)C#N)OCC(F)(F)F	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BM95EQ	Chembl4128835	Investigative	145960490	C24H28Cl2N2O2	447.4	C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCN(C3)C4=CC=C(C=C4)CC(=O)O.Cl.Cl	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BMK09X	2-[5-Fluoro-2-methyl-3-(1-oxo-2-propan-2-ylisoquinolin-4-yl)indol-1-yl]acetic acid	Investigative	57505249	C23H21FN2O3	392.4	CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)C3=CN(C(=O)C4=CC=CC=C43)C(C)C	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BN04HS	Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine	Investigative	11310529	C12H14N2S	218.32	CN(C)CC1=CC=C(S1)C2=CN=CC=C2	Ki = 66500 nM	Poor binder
T06455	Cytochrome P450 2A6	BN8J1I	3-(3-Thienylethynyl)-pyridine	Investigative	10035323	C11H7NS	185.25	C1=CC(=CN=C1)C#CC2=CSC=C2	IC50 = 61200 nM	Poor binder
T06455	Cytochrome P450 2A6	BNS40J	(5-Pyridin-3-yloxolan-2-yl)methanol	Investigative	11159647	C10H13NO2	179.22	C1CC(OC1CO)C2=CN=CC=C2	IC50 = 61400 nM	Poor binder
T06455	Cytochrome P450 2A6	BO0C1X	2,7-Dichloronaphthalene	Investigative	16619	C10H6Cl2	197.06	C1=CC(=CC2=C1C=CC(=C2)Cl)Cl	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BON3M1	[2-(5-Fluoropyridin-2-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-phenylmethanone	Investigative	74221949	C18H14FN3O2	323.3	C1CN(CC2=C1OC(=N2)C3=NC=C(C=C3)F)C(=O)C4=CC=CC=C4	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BOWU17	(8)-Gingerol	Investigative	168114	C19H30O4	322.4	CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	IC50 = 59000 nM	Poor binder
T06455	Cytochrome P450 2A6	BQ6A8C	4-(2-Thienyl)benzaldehyde	Investigative	736499	C11H8OS	188.25	C1=CSC(=C1)C2=CC=C(C=C2)C=O	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BQJH12	N-(2-((2-((3,4-Dimethoxyphenethyl)(methyl)amino)ethyl)carbamoyl)phenyl)quinoline-3-carboxamide	Investigative	16072099	C30H32N4O4	512.6	CN(CCC1=CC(=C(C=C1)OC)OC)CCNC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N=C3	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BT46IN	3-(Tetrazol-1-yl)pyridine	Investigative	11217334	C6H5N5	147.14	C1=CC(=CN=C1)N2C=NN=N2	Ki ~ 67000 nM	Poor binder
T06455	Cytochrome P450 2A6	BT58XY	N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)-phenyl)acetamide	Investigative	118560618	C22H18F3N5O	425.4	C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F	IC50 ~ 100000 nM	Poor binder
T06455	Cytochrome P450 2A6	BTVB62	5-(Pyridin-3-yl)furan-2-carbaldehyde	Investigative	12215260	C10H7NO2	173.17	C1=CC(=CN=C1)C2=CC=C(O2)C=O	Ki ~ 67000 nM	Poor binder
T06455	Cytochrome P450 2A6	BV56HZ	(10)-Gingerol	Investigative	168115	C21H34O4	350.5	CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	IC50 = 98300 nM	Poor binder
T06455	Cytochrome P450 2A6	BWF05J	5-Chloro-3-methylbenzo[b]thiophene	Investigative	317317	C9H7ClS	182.67	CC1=CSC2=C1C=C(C=C2)Cl	IC50 = 88000 nM	Poor binder
T06455	Cytochrome P450 2A6	BWF9O4	1-Naphthol	Investigative	7005	C10H8O	144.17	C1=CC=C2C(=C1)C=CC=C2O	IC50 = 130000 nM	Poor binder
T06455	Cytochrome P450 2A6	BWQS62	Chembl4276719	Investigative	25099235	C21H23N3O3S2	429.6	CCCCC1=CC=CC=C1NCC2=CC=C(S2)C(=O)NC3=NC(=CS3)CC(=O)O	IC50 ~ 50000 nM	Poor binder
T06455	Cytochrome P450 2A6	BX16WI	[5-(4-Methylthiophen-3-yl)pyridin-3-yl]methanol	Investigative	59590441	C11H11NOS	205.28	CC1=CSC=C1C2=CN=CC(=C2)CO	IC50 = 65000 nM	Poor binder
T06455	Cytochrome P450 2A6	BXB29O	3-Methylquinoline	Investigative	11926	C10H9N	143.18	CC1=CC2=CC=CC=C2N=C1	IC50 = 199986.19 nM	Poor binder
T06455	Cytochrome P450 2A6	BXIQ27	1-Benzofuran-2-carbonitrile	Investigative	38950	C9H5NO	143.14	C1=CC=C2C(=C1)C=C(O2)C#N	IC50 = 52000 nM	Poor binder
T06455	Cytochrome P450 2A6	BY7T5Q	6-Bromoindole-3-carboxaldehyde	Investigative	2794830	C9H6BrNO	224.05	C1=CC2=C(C=C1Br)NC=C2C=O	IC50 = 57000 nM	Poor binder
T06455	Cytochrome P450 2A6	BZ2OK6	CID 57519510	Investigative	57519510	C28H26N8O	490.6	CC1=NC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC(=CC=C5)N6CCOCC6	IC50 ~ 50000 nM	Poor binder