TTD_Target_ID Target_Name TTD_Drug_ID Drug_Name Drug_Highest_Status Drug_PubchemID Molecular_Formula Molecular_Weight Canonical_SMILES Activity Binder_Type T98269 Caspase-1 B0HO7D 3-(Benzyloxycarbonylamino)-4-oxo-5-(1-naphthylsulfonylamino)pentanoic acid Investigative 18354267 C23H22N2O7S 470.5 C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)C2=CC=CC3=CC=CC=C32 IC50 = 174000 nM Poor binder T98269 Caspase-1 B1JPL8 3-Allyloxycarbonylamino-5-(methyl-phenethyl-amino)-4-oxo-pentanoic acid Investigative 44279695 C18H24N2O5 348.4 CN(CCC1=CC=CC=C1)CC(=O)[C@H](CC(=O)O)NC(=O)OCC=C Ki ~ 100000 nM Poor binder T98269 Caspase-1 B23XHA 3-Allyloxycarbonylamino-5-(benzhydryl-amino)-4-oxo-pentanoic acid Investigative 44279669 C22H24N2O5 396.4 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNC(C1=CC=CC=C1)C2=CC=CC=C2 Ki ~ 100000 nM Poor binder T98269 Caspase-1 B29YTW 2-(4-Fluoro-benzenesulfonylamino)-N-(1-formyl-3-methyl-butyl)-3-methyl-butyramide Investigative 10861643 C17H25FN2O4S 372.5 CC(C)C[C@H](C=O)NC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F IC50 ~ 100000 nM Poor binder T98269 Caspase-1 B3A4OC 3-(Benzyloxycarbonylamino)-4-oxo-5-[2-(1-naphthyl)ethylsulfonylamino]pentanoic acid Investigative 18354276 C25H26N2O7S 498.5 C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCC2=CC=CC3=CC=CC=C32 IC50 = 55600 nM Poor binder T98269 Caspase-1 B3CA8I (s)-1-(6-Fluoropyridin-3-yl-methyl)-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1h-indole-2,3-dione Investigative 11533326 C25H22FN3O5S 495.5 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CN=C(C=C4)F)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 B3X4UN 3-Allyloxycarbonylamino-5-benzylamino-4-oxo-pentanoic acid Investigative 44279683 C16H20N2O5 320.34 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCC1=CC=CC=C1 Ki ~ 100000 nM Poor binder T98269 Caspase-1 B41JRW Berkchaetoazaphilone A Investigative 127028674 C25H34O6 430.5 CCCCCCCCCC(=O)[C@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C[C@H](C)O IC50 = 150000 nM Poor binder T98269 Caspase-1 B4HP7S (S)-3-(Benzyloxycarbonylamino)-5-(2-(naphthalen-1-yl)acetamidooxy)-4-oxopentanoic acid Investigative 49865247 C25H24N2O7 464.5 C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)CONC(=O)CC2=CC=CC3=CC=CC=C32 Ki = 84000 nM Poor binder T98269 Caspase-1 B5M8JD (S)-3-(Benzyloxycarbonylamino)-4-oxo-5-(2-phenylacetamidooxy)pentanoic acid Investigative 49865195 C21H22N2O7 414.4 C1=CC=C(C=C1)CC(=O)NOCC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2 Ki = 66500 nM Poor binder T98269 Caspase-1 B5MZ1X (S)-3-(Benzyloxycarbonylamino)-4-oxo-5-(5-phenylpentyloxy)pentanoic acid Investigative 49864837 C24H29NO6 427.5 C1=CC=C(C=C1)CCCCCOCC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2 Ki = 119000 nM Poor binder T98269 Caspase-1 B68XRF Berkchaetorubramine Investigative 127028996 C27H37NO6 471.6 CCCCCCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)[C@@]2(OC1=O)C)CCO)C[C@H](C)O IC50 = 50000 nM Poor binder T98269 Caspase-1 B6EYA1 (S)-1-(4-Methoxybenzyl)-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11684618 C26H24N2O6S 492.5 COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CC[C@H]4COC5=CC=CC=C5)C(=O)C2=O IC50 ~ 50000 nM Poor binder T98269 Caspase-1 B6LN1Y 5-(2-((Methyl(phenyl)amino)methyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione Investigative 44304162 C20H21N3O4S 399.5 CN(CC1CCCN1S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3=O)C4=CC=CC=C4 Ki ~ 50000 nM Poor binder T98269 Caspase-1 B7AQZ3 9-(3,5-Difluorophenyl)-6-(ethylamino)-2-purinecarbonitrile Investigative 44143091 C14H10F2N6 300.27 CCNC1=C2C(=NC(=N1)C#N)N(C=N2)C3=CC(=CC(=C3)F)F IC50 = 70794.58 nM Poor binder T98269 Caspase-1 B7C5PW 3-Chloro-6-(4-methoxyphenyl)pyridazine-4-carboxamide Investigative 12085110 C12H10ClN3O2 263.68 COC1=CC=C(C=C1)C2=NN=C(C(=C2)C(=O)N)Cl IC50 = 66000 nM Poor binder T98269 Caspase-1 B81CPH 3-Allyloxycarbonylamino-5-(benzyl-phenethyl-amino)-4-oxo-pentanoic acid Investigative 44279636 C24H28N2O5 424.5 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CN(CCC1=CC=CC=C1)CC2=CC=CC=C2 Ki = 68000 nM Poor binder T98269 Caspase-1 B82FSI (S)-1-(4-Hydroxybenzyl)-5-[1-(2-methoxymethylpyrrolidinyl)-sulfonyl]isatin Investigative 44417479 C21H22N2O6S 430.5 COC[C@@H]1CCCN1S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=C(C=C4)O IC50 ~ 60000 nM Poor binder T98269 Caspase-1 B8EN4C 1-(4-Methylthiobenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1h-indole-2,3-dione Investigative 11670894 C26H25N3O5S2 523.6 CSC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CN=CC=C5)C(=O)C2=O IC50 ~ 50000 nM Poor binder T98269 Caspase-1 B8W7CY (S)-1-(4-(2-(2-(2-Fluoroethoxy)ethoxy)ethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione Investigative 54582484 C32H35FN2O8S 626.7 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=C(C=C4)OCCOCCOCCF)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 B97HDS (S)-1-(2-Fluoropyridin-4-yl-methyl)-5-(2-phenoxymethylazetidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11576622 C24H20FN3O5S 481.5 C1CN([C@@H]1COC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)N(C(=O)C4=O)CC5=CC(=NC=C5)F IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BA2RI6 (S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11497112 C26H24N2O5S2 508.6 CSC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CC[C@H]4COC5=CC=CC=C5)C(=O)C2=O IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BA31BP (S)-1-(2-Fluoro-pyridin-4-yl-methyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11584106 C25H22FN3O5S 495.5 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC(=NC=C4)F)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BAL82U 3-(Benzyloxycarbonylamino)-4-oxo-5-(2-cyclohexylethylsulfonylamino)pentanoic acid Investigative 18354287 C21H30N2O7S 454.5 C1CCC(CC1)CCS(=O)(=O)NCC(=O)C(CC(=O)O)NC(=O)OCC2=CC=CC=C2 IC50 = 136000 nM Poor binder T98269 Caspase-1 BAML21 (S)-5-(2-((2,4-Difluorophenoxy)methyl)pyrrolidin-1-ylsulfonyl)-1-(4-(2-fluoroethoxy)benzyl)indoline-2,3-dione Investigative 54582924 C28H25F3N2O6S 574.6 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=C(C=C4)OCCF)COC5=C(C=C(C=C5)F)F IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BCBT71 Berkedrimane B Investigative 51723030 C22H33NO6 407.5 CC(C)[C@@H](C(=O)O[C@H]1CCC([C@H]2[C@]1([C@]3(COC(=O)C3=CC2)O)C)(C)C)NC(=O)C IC50 = 90000 nM Poor binder T98269 Caspase-1 BD2A1L 3-Allyloxycarbonylamino-6-[3-(1H-imidazol-2-yl)-naphthalen-2-yl]-4-oxo-hexanoic acid Investigative 44280008 C23H23N3O5 421.4 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CCC1=CC2=CC=CC=C2C=C1C3=NC=CN3 Ki ~ 100000 nM Poor binder T98269 Caspase-1 BFH40N 3-Benzyloxycarbonylamino-4-oxo-9-phenyl-nonanoic acid Investigative 44379693 C23H27NO5 397.5 C1=CC=C(C=C1)CCCCCC(=O)C(CC(=O)O)NC(=O)OCC2=CC=CC=C2 Ki = 119000 nM Poor binder T98269 Caspase-1 BFSV52 3-(Benzyloxycarbonylamino)-4-oxo-5-(indan-1-ylmethylsulfonylamino)pentanoic acid Investigative 18354265 C23H26N2O7S 474.5 C1CC2=CC=CC=C2C1CS(=O)(=O)NCC(=O)C(CC(=O)O)NC(=O)OCC3=CC=CC=C3 Ki = 65000 nM Poor binder T98269 Caspase-1 BFZN97 (S)-5-(2-((2,4-Difluorophenoxy)methyl)azetidin-1-ylsulfonyl)-1-(4-(2-fluoroethoxy)benzyl)indoline-2,3-dione Investigative 54583924 C27H23F3N2O6S 560.5 C1CN([C@@H]1COC2=C(C=C(C=C2)F)F)S(=O)(=O)C3=CC4=C(C=C3)N(C(=O)C4=O)CC5=CC=C(C=C5)OCCF IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BHL6J5 3-Allyloxycarbonylamino-4-oxo-8-phenyl-octanoic acid Investigative 44279649 C18H23NO5 333.4 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CCCCC1=CC=CC=C1 Ki ~ 100000 nM Poor binder T98269 Caspase-1 BI2JZ1 3-(Benzyloxycarbonylamino)-4-oxo-5-(phenethylsulfonylamino)pentanoic acid Investigative 18354256 C21H24N2O7S 448.5 C1=CC=C(C=C1)CCS(=O)(=O)NCC(=O)C(CC(=O)O)NC(=O)OCC2=CC=CC=C2 IC50 = 73000 nM Poor binder T98269 Caspase-1 BI92UF Berkedrimane A Investigative 57333875 C22H33NO5 391.5 CC(C)[C@@H](C(=O)O[C@H]1CCC([C@H]2[C@]1([C@H]3COC(=O)C3=CC2)C)(C)C)NC(=O)C IC50 = 100000 nM Poor binder T98269 Caspase-1 BIGW39 3-Chloro-6-phenyl-pyridazine-4-carboxylic acid amide Investigative 14450230 C11H8ClN3O 233.65 C1=CC=C(C=C1)C2=NN=C(C(=C2)C(=O)N)Cl IC50 = 57000 nM Poor binder T98269 Caspase-1 BIL21Z (R)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-5-oxo-pentanoic acid Investigative 9827540 C24H34N4O8 506.5 C[C@@H](C(=O)N[C@H](CC=O)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C IC50 = 142000 nM Poor binder T98269 Caspase-1 BJRK25 4-[4-[2-[[(1R)-1-Carboxy-2-oxoethyl]sulfamoyl]phenoxy]phenyl]benzoic acid Investigative 44326788 C22H17NO8S 455.4 C1=CC=C(C(=C1)OC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)S(=O)(=O)N[C@H](C=O)C(=O)O IC50 = 58000 nM Poor binder T98269 Caspase-1 BJV86F (S)-1-(6-Fluoropyridin-3-ylmethyl)-5-(2-phenoxymethylazetidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11619968 C24H20FN3O5S 481.5 C1CN([C@@H]1COC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)N(C(=O)C4=O)CC5=CN=C(C=C5)F IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BK2O8E 3-Chloro-6-pyridin-4-yl-pyridazine-4-carbonitrile Investigative 23320791 C10H5ClN4 216.62 C1=CN=CC=C1C2=NN=C(C(=C2)C#N)Cl IC50 = 110000 nM Poor binder T98269 Caspase-1 BK9D7O (S)-1-(4-Methylthiobenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11519268 C27H26N2O5S2 522.6 CSC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CC=CC=C5)C(=O)C2=O IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BL67VF (S)-3-[(S)-2-((S)-2-{[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionyl]-methyl-amino}-3-methyl-butyrylamino)-propionylamino]-4-oxo-butyric acid Investigative 44315634 C24H34N4O8 506.5 C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C Ki = 50000 nM Poor binder T98269 Caspase-1 BL9S8W 3-(Benzyloxycarbonylamino)-4-oxo-5-(benzylsulfonylamino)pentanoic acid Investigative 17871446 C20H22N2O7S 434.5 C1=CC=C(C=C1)COC(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC2=CC=CC=C2 IC50 = 168000 nM Poor binder T98269 Caspase-1 BLT5J6 3-Allyloxycarbonylamino-5-(1,2-diphenyl-ethylamino)-4-oxo-pentanoic acid Investigative 44279696 C23H26N2O5 410.5 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNC(CC1=CC=CC=C1)C2=CC=CC=C2 Ki = 70000 nM Poor binder T98269 Caspase-1 BN18BY (S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-oxo-4-phenyl-butyric acid Investigative 44324063 C29H36N4O8 568.6 C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C Ki ~ 100000 nM Poor binder T98269 Caspase-1 BODY43 (S)-3-Allyloxycarbonylamino-4-oxo-5-[(E)-(3-phenyl-acryloyl)oxy]-pentanoic acid Investigative 44279666 C18H19NO7 361.3 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)/C=C/C1=CC=CC=C1 Ki = 90000 nM Poor binder T98269 Caspase-1 BOQ4G0 Acetic acid (S)-4-[2,3-dioxo-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-2,3-dihydroindol-1-yl-methyl]phenyl ester Investigative 11512139 C28H26N2O7S 534.6 CC(=O)OC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)S(=O)(=O)N4CCC[C@H]4COC5=CC=CC=C5)C(=O)C2=O IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BOSA52 3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propylamino)-pentanoic acid Investigative 44279609 C18H24N2O5 348.4 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCCCC1=CC=CC=C1 Ki = 67000 nM Poor binder T98269 Caspase-1 BPN5L1 (S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-4-cyclohexyl-4-oxo-butyric acid Investigative 44324147 C29H42N4O8 574.7 C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C Ki ~ 100000 nM Poor binder T98269 Caspase-1 BQG78U 3-Allyloxycarbonylamino-5-benzylcarbamoyloxy-4-oxo-pentanoic acid Investigative 44279661 C17H20N2O7 364.3 C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)NCC1=CC=CC=C1 Ki = 74000 nM Poor binder T98269 Caspase-1 BR71UQ (S)-3-(Benzyloxycarbonylamino)-4-oxo-5-(2-oxopyrrolidin-1-yloxy)pentanoic acid Investigative 49865138 C17H20N2O7 364.3 C1CC(=O)N(C1)OCC(=O)[C@H](CC(=O)O)NC(=O)OCC2=CC=CC=C2 Ki = 87200 nM Poor binder T98269 Caspase-1 BS5A8Q (S)-1-(6-Fluoro-pyridin-2-yl-methyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11634649 C25H22FN3O5S 495.5 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=NC(=CC=C4)F)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BT7RG0 (3R)-3-[[(2S)-2-[[(2S)-3-Methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]propanoyl]amino]-6-phenylhexanoic acid Investigative 45379836 C31H37N3O5 531.6 C[C@@H](C(=O)N[C@H](CCCC1=CC=CC=C1)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C2=CC3=CC=CC=C3C=C2 Ki ~ 50000 nM Poor binder T98269 Caspase-1 BTU01I (S)-1-(4-Fluorobenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione Investigative 11576852 C26H23FN2O5S 494.5 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=C(C=C4)F)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BUM87T (S)-1-(4-(2-Fluoroethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione Investigative 11533935 C28H27FN2O6S 538.6 C1C[C@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)N(C(=O)C3=O)CC4=CC=C(C=C4)OCCF)COC5=CC=CC=C5 IC50 ~ 50000 nM Poor binder T98269 Caspase-1 BV41QN 3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-butyrylamino}-propionylamino)-propionic acid Investigative 44316084 C22H32N4O7 464.5 C[C@@H](C(=O)NCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C IC50 = 200000 nM Poor binder T98269 Caspase-1 BW17HR (S)-1-(4-(2-(2-Fluoroethoxy)ethoxy)benzyl)-5-(2-(phenoxymethyl)azetidin-1-ylsulfonyl)indoline-2,3-dione Investigative 54580470 C29H29FN2O7S 568.6 C1CN([C@@H]1COC2=CC=CC=C2)S(=O)(=O)C3=CC4=C(C=C3)N(C(=O)C4=O)CC5=CC=C(C=C5)OCCOCCF IC50 ~ 50000 nM Poor binder T98269 Caspase-1 D0L9AX Ac-DEVD-CHO Investigative 644345 C20H30N4O11 502.5 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C IC50 = 70000 nM Poor binder