TTD_Target_ID Target_Name TTD_Drug_ID Drug_Name Drug_Highest_Status Drug_PubchemID Molecular_Formula Molecular_Weight Canonical_SMILES Activity Binder_Type T64591 5-HT 3A receptor D01HVZ TD-8954 Phase 1/2 11961293 C25H37N5O3 455.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC Ki = 100000 nM Poor binder T64591 5-HT 3A receptor B19JPN 5-[2-(1-Benzofuran-5-yl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one Investigative 11660066; 44157061 C21H24N2O2 336.4 CN1C(CC(C1=O)CN2CCCCC2)C#CC3=CC4=C(C=C3)OC=C4 IC50 = 100000 nM Poor binder T64591 5-HT 3A receptor B26CVM 4-Methoxy-N-(2,4,6-trimethylphenyl)benzenesulfonamide Investigative 743974 C16H19NO3S 305.4 CC1=CC(=C(C(=C1)C)NS(=O)(=O)C2=CC=C(C=C2)OC)C EC50 ~ 50118.72 nM Poor binder T64591 5-HT 3A receptor B2LQZ9 N-[[1-[2-Hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide Investigative 71712611 C22H34N6O4S 478.6 CS(=O)(=O)N1CCN(CC1)CC(CN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)NC=N4)O Ki = 50118.72 nM Poor binder T64591 5-HT 3A receptor B3Q8WZ 2-Cyclopropyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide Investigative 71714542 C25H38N6O4S 518.7 CS(=O)(=O)N1CCN(CC1)CC(CN2CCC(CC2)CNC(=O)C3=C4C(=CC=C3)NC(=N4)C5CC5)O Ki = 50118.72 nM Poor binder T64591 5-HT 3A receptor B41KYB 2-[(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-31-(2-Acetyloxyethyl)-24-phenyl-10,26-dioxa-8,24-diaza-15,31-diazoniaundecacyclo[29.5.2.01,32.02,7.08,36.09,22.013,21.015,19.018,23.025,35.029,34]octatriaconta-2,4,6,12,28-pentaen-15-yl]ethyl acetate;dibromide Investigative 44427862 C46H56Br2N4O6 920.8 CC(=O)OCC[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@@H]5[C@@H]3N([C@H]6[C@@H]7[C@H]8C[C@H]9[C@@]1([C@H]7N([C@@H]5OCC=C4C2)C2=CC=CC=C21)CC[N+]9(CC8=CCO6)CCOC(=O)C)C1=CC=CC=C1.[Br-].[Br-] Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor B57UBC CID 72710014 Investigative 72710014 C16H19ClN6O 346.81 C1CN2CCC1C3(C2)CCN=C(O3)NC4=NC=NN5C4=CC=C5Cl IC50 = 61000 nM Poor binder T64591 5-HT 3A receptor B5EW4F Methyl (1S,2R,7R,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecane-10-carboxylate;dihydrochloride Investigative 90664904 C21H36Cl2N2O2 419.4 CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)[C@H]5CCCC[C@H]5N[C@H]4[C@H](C2)C(=O)OC.Cl.Cl IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor B5I2UR 2-Isopropyl-1H-benzoimidazole-4-carboxylic acid [1-(1-methanesulfonylpiperidin-4-ylmethyl)piperidin-4-ylmethyl]amide Investigative 66810955 C24H37N5O3S 475.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)S(=O)(=O)C Ki = 100000 nM Poor binder T64591 5-HT 3A receptor B6DS0X [20-[[Dimethyl-[(4-nitrophenyl)methyl]azaniumyl]methyl]-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl]methyl-dimethyl-[(4-nitrophenyl)methyl]azanium;dibromide Investigative 17758335 C38H40Br2N6O4 804.6 C[N+](C)(CC1=CC=C(C=C1)[N+](=O)[O-])CC2=C3CN4C(=C(C5=CC=CC=C54)C[N+](C)(C)CC6=CC=C(C=C6)[N+](=O)[O-])CN3C7=CC=CC=C72.[Br-].[Br-] Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor B6J2OX N-[[1-[2-Hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide Investigative 71714541 C25H40N6O4S 520.7 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC(CN4CCN(CC4)S(=O)(=O)C)O Ki = 79432.82 nM Poor binder T64591 5-HT 3A receptor B6MW1Z Sodium;(1S,2R,7R,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecane-10-carboxylate Investigative 44559406 C20H31N2NaO2 354.5 CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)[C@H]5CCCC[C@H]5N[C@H]4[C@H](C2)C(=O)[O-].[Na+] IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor B6SQI9 1-Benzo[1,3]dioxol-5-yl-4-[4-(3-methoxy-benzyl)-piperazin-1-yl]-cyclohexanol Investigative 9845261 C25H32N2O4 424.5 COC1=CC=CC(=C1)CN2CCN(CC2)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor B83ZEL N-Pyridin-4-ylspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 76663424 C14H18N4O 258.32 C1CN2CCC1C3(C2)CN=C(O3)NC4=CC=NC=C4 IC50 = 58000 nM Poor binder T64591 5-HT 3A receptor B9M1IH (3R)-N-(7-Methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 58081849 C16H20N6O 312.37 CC1=CC=C2N1N=CN=C2NC3=NC[C@]4(O3)CN5CCC4CC5 IC50 = 71000 nM Poor binder T64591 5-HT 3A receptor BA16WL N-[[1-[2-Hydroxy-3-[methyl(methylsulfonyl)amino]propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide Investigative 71712463 C22H35N5O4S 465.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC(CN(C)S(=O)(=O)C)O Ki = 79432.82 nM Poor binder T64591 5-HT 3A receptor BA20PH (1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-Dibenzyl-24-phenyl-10,26-dioxa-8,24-diaza-15,31-diazoniaundecacyclo[29.5.2.01,32.02,7.08,36.09,22.013,21.015,19.018,23.025,35.029,34]octatriaconta-2,4,6,12,28-pentaene;dibromide Investigative 44427866 C52H56Br2N4O2 928.8 C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@H]1[C@H]5N([C@H]6[C@@H]7[C@H]8C[C@H]9[C@@]1([C@H]7N4C2=CC=CC=C21)CC[N+]9(CC8=CCO6)CC1=CC=CC=C1)C1=CC=CC=C1)CC1=CC=CC=C1.[Br-].[Br-] IC50 = 100000 nM Poor binder T64591 5-HT 3A receptor BA34KF CID 72709767 Investigative 72709767 C18H22N4O2S 358.5 COC1=CC2=C(C=C1)N=C(S2)NC3=NCCC4(O3)CN5CCC4CC5 IC50 = 64000 nM Poor binder T64591 5-HT 3A receptor BBIF97 (3S)-N-(7-Chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 134139949 C15H17ClN6O 332.79 C1CN2CCC1[C@]3(C2)CN=C(O3)NC4=NC=NN5C4=CC=C5Cl IC50 = 87000 nM Poor binder T64591 5-HT 3A receptor BBU2T8 N-[[1-[2-(4-Methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide Investigative 71712327 C24H38N6O3S 490.7 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CCN4CCN(CC4)S(=O)(=O)C Ki = 100000 nM Poor binder T64591 5-HT 3A receptor BDTG17 (3R)-N-(5-Phenylpyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 137654242 C19H21N5O 335.4 C1CN2CCC1[C@@]3(C2)CN=C(O3)NC4=NC=C(N=C4)C5=CC=CC=C5 IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor BE1W2K Trimethyl-[[20-[(trimethylazaniumyl)methyl]-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl]methyl]azanium;diiodide Investigative 44408895 C26H34I2N4 656.4 C[N+](C)(C)CC1=C2CN3C(=C(C4=CC=CC=C43)C[N+](C)(C)C)CN2C5=CC=CC=C51.[I-].[I-] Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor BE1ZN7 1-[20-[(Dimethylamino)methyl]-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl]-N,N-dimethylmethanamine Investigative 44408892 C24H28N4 372.5 CN(C)CC1=C2CN3C(=C(C4=CC=CC=C43)CN(C)C)CN2C5=CC=CC=C51 Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor BFR30K 3-(4-Fluorophenyl)-N-(2-morpholinoethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide Investigative 44422208 C21H21FN4O4 412.4 C1COCCN1CCNC(=O)C2=CC3=C(C=C2)C(=O)N(C(=O)N3)C4=CC=C(C=C4)F IC50 = 57000 nM Poor binder T64591 5-HT 3A receptor BIT3A1 (2E)-2-[(1S,9Z,11S,13S,17R,18R,20R,27S,29R,30R,31S)-14,26-Bis[(3,4-dimethoxyphenyl)methyl]-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene]ethanol;dichloride Investigative 44427881 C56H64Cl2N4O6 960 COC1=C(C=C(C=C1)C[N+]23CC[C@H]4[C@@H]2C[C@@H](/C(=C\\CO)/C3)/C/5=C/N6[C@H]7[C@H]8[C@H]9C[C@H]1[C@@]7(CC[N+]1(CC9=CCO[C@H]8N([C@H]45)C1=CC=CC=C1)CC1=CC(=C(C=C1)OC)OC)C1=CC=CC=C16)OC.[Cl-].[Cl-] Ki = 100000 nM Poor binder T64591 5-HT 3A receptor BK2E1J [20-[[Dimethyl(prop-2-enyl)azaniumyl]methyl]-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaen-10-yl]methyl-dimethyl-prop-2-enylazanium;dibromide Investigative 44408940 C30H38Br2N4 614.5 C[N+](C)(CC=C)CC1=C2CN3C(=C(C4=CC=CC=C43)C[N+](C)(C)CC=C)CN2C5=CC=CC=C51.[Br-].[Br-] Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor BK9WI5 Methyl N-[2-hydroxy-3-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]propyl]-N-methylcarbamate Investigative 71712464 C23H35N5O4 445.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC(CN(C)C(=O)OC)O Ki = 50118.72 nM Poor binder T64591 5-HT 3A receptor BMQS34 (3R)-N-(7-Methylpyrrolo[2,3-d]pyrimidin-4-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 134136620 C16H20N6O 312.37 CN1C=CC2=C(N=CN=C21)NC3=NC[C@]4(O3)CN5CCC4CC5 IC50 = 86000 nM Poor binder T64591 5-HT 3A receptor BNM01B N-[1-[2-Hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]-1H-benzimidazole-4-carboxamide Investigative 71712613 C21H32N6O4S 464.6 CS(=O)(=O)N1CCN(CC1)CC(CN2CCC(CC2)NC(=O)C3=C4C(=CC=C3)NC=N4)O Ki = 63095.73 nM Poor binder T64591 5-HT 3A receptor BO0Q2D Methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate Investigative 71712328 C25H38N6O3 470.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CCN4CCN(CC4)C(=O)OC Ki = 79432.82 nM Poor binder T64591 5-HT 3A receptor BO1VX8 CID 90022612 Investigative 90022612 C18H22N4O2S 358.5 CN\\1CC2(CN3CCC2CC3)O/C1=N/C4=NC5=C(S4)C=C(C=C5)OC IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor BOHE83 (1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-Bis[(4-nitrophenyl)methyl]-24-phenyl-10,26-dioxa-8,24-diaza-15,31-diazoniaundecacyclo[29.5.2.01,32.02,7.08,36.09,22.013,21.015,19.018,23.025,35.029,34]octatriaconta-2,4,6,12,28-pentaene;dibromide Investigative 44427872 C52H54Br2N6O6 1018.8 C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@H]1[C@H]5N([C@H]6[C@@H]7[C@H]8C[C@H]9[C@@]1([C@H]7N4C2=CC=CC=C21)CC[N+]9(CC8=CCO6)CC1=CC=C(C=C1)[N+](=O)[O-])C1=CC=CC=C1)CC1=CC=C(C=C1)[N+](=O)[O-].[Br-].[Br-] IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor BP34MY N-[[1-[3-[Acetyl(methyl)amino]-2-hydroxypropyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide Investigative 71712465 C23H35N5O3 429.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC(CN(C)C(=O)C)O Ki = 63095.73 nM Poor binder T64591 5-HT 3A receptor BQ3K4G N-[[1-[(1-Acetylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide Investigative 71712466 C25H37N5O2 439.6 CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)C Ki = 100000 nM Poor binder T64591 5-HT 3A receptor BQG2Z4 (1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-24-Phenyl-15,31-bis(prop-2-enyl)-10,26-dioxa-8,24-diaza-15,31-diazoniaundecacyclo[29.5.2.01,32.02,7.08,36.09,22.013,21.015,19.018,23.025,35.029,34]octatriaconta-2,4,6,12,28-pentaene;dibromide Investigative 44427858 C44H52Br2N4O2 828.7 C=CC[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@@H]5[C@@H]3N([C@H]6[C@@H]7[C@H]8C[C@H]9[C@@]1([C@H]7N([C@@H]5OCC=C4C2)C2=CC=CC=C21)CC[N+]9(CC8=CCO6)CC=C)C1=CC=CC=C1.[Br-].[Br-] Ki = 100000 nM Poor binder T64591 5-HT 3A receptor BS34NT (2E)-2-[(9Z,11S,13S,17S,25Z,27S,33S,35S,36S,38E)-38-(2-Hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol;dichloride Investigative 44427885 C40H46Cl2N4O2 685.7 C[N+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\\CO)/C2)/C/5=C/N6[C@H]7/C(=C\\N([C@@H]53)C8=CC=CC=C48)/[C@H]\\9C[C@H]1C7(CC[N+]1(C/C9=C/CO)C)C1=CC=CC=C16.[Cl-].[Cl-] IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor BTSP48 (3S)-N-(6-Methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine Investigative 134154585 C17H20N4O2S 344.4 COC1=CC2=C(C=C1)N=C(S2)NC3=NC[C@@]4(O3)CN5CCC4CC5 IC50 ~ 97000 nM Poor binder T64591 5-HT 3A receptor BW2SH0 (2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,33S,35S,36S,38E)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol Investigative 90659973 C44H50N4O2+2 666.9 C=CC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\\CO)/C2)/C/5=C/N6[C@H]7/C(=C\\N([C@@H]53)C8=CC=CC=C48)/[C@H]\\9C[C@H]1[C@@]7(CC[N+]1(C/C9=C/CO)CC=C)C1=CC=CC=C16 Ki ~ 100000 nM Poor binder T64591 5-HT 3A receptor BW9LK2 (1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-Bis[(E)-but-2-enyl]-24-phenyl-10,26-dioxa-8,24-diaza-15,31-diazoniaundecacyclo[29.5.2.01,32.02,7.08,36.09,22.013,21.015,19.018,23.025,35.029,34]octatriaconta-2,4,6,12,28-pentaene;dibromide Investigative 44427860 C46H56Br2N4O2 856.8 C/C=C/C[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@@H]5[C@@H]3N([C@H]6[C@@H]7[C@H]8C[C@H]9[C@@]1([C@H]7N([C@@H]5OCC=C4C2)C2=CC=CC=C21)CC[N+]9(CC8=CCO6)C/C=C/C)C1=CC=CC=C1.[Br-].[Br-] IC50 = 100000 nM Poor binder T64591 5-HT 3A receptor BX5US9 CID 72709190 Investigative 72709190 C14H20N6O 288.35 COC1=NC=NC(=C1)NC2=NCC3(N2)CN4CCC3CC4 IC50 ~ 100000 nM Poor binder T64591 5-HT 3A receptor BXPA51 (3R,5S)-5-[2-(2,3-Dihydro-1-benzofuran-5-yl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one Investigative 44564663; 56677337 C21H26N2O2 338.4 CN1[C@@H](C[C@@H](C1=O)CN2CCCCC2)C#CC3=CC4=C(C=C3)OCC4 IC50 = 50118.72 nM Poor binder T64591 5-HT 3A receptor BZ8T1U 2-Ethyl-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide Investigative 71714540 C24H38N6O4S 506.7 CCC1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC(CN4CCN(CC4)S(=O)(=O)C)O Ki = 79432.82 nM Poor binder T64591 5-HT 3A receptor BZL54E (2E)-2-[(1S,9Z,11S,13S,18R,20R,27S,29R,30R,31S)-14,26-Bis[(4-nitrophenyl)methyl]-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene]ethanol;dibromide Investigative 44427883 C52H54Br2N6O6 1018.8 C1C[N+]2(C/C(=C/CO)/[C@@H]\\3C[C@H]2C1[C@@H]4/C3=C\\N5[C@H]6[C@H]7[C@H]8C[C@H]9[C@@]6(CC[N+]9(CC8=CCO[C@H]7N4C1=CC=CC=C1)CC1=CC=C(C=C1)[N+](=O)[O-])C1=CC=CC=C15)CC1=CC=C(C=C1)[N+](=O)[O-].[Br-].[Br-] Ki = 100000 nM Poor binder T64591 5-HT 3A receptor D0X5DC linalool Investigative 6549 C10H18O 154.25 CC(=CCCC(C)(C=C)O)C IC50 = 141253.75 nM Poor binder