Compile Data Set for Download or QSAR
Found 40 Enz. Inhib. hit(s) with all data for entry = 50010155
TargetCaspase-3(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM10320((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
Affinity DataKi:  15nMAssay Description:Evaluated for the dissociation constant for the inhibition of caspase-3More data for this Ligand-Target Pair
TargetCaspase-7(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM10320((S)-1-Methyl-5-{1-[2-(phenoxymethyl)pyrrolidinyl]s...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)S(=O)(=O)N1CCC[C@H]1COc1ccccc1
Show InChI InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
Affinity DataKi:  47nMAssay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-7More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091584(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C29H30Cl2N4O8/c1-15(2)24(35-29(41)42-14-17-8-5-4-6-9-17)27(40)33-16(3)26(39)34-20(12-22(36)37)25(38)28-32-13-21(43-28)23-18(30)10-7-11-19(23)31/h4-11,13,15-16,20,24H,12,14H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t16-,20-,24-/m0/s1
Affinity DataKi:  160nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091587(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1
Show InChI InChI=1S/C29H32N4O8/c1-17(2)24(33-29(39)40-16-19-10-6-4-7-11-19)27(38)31-18(3)26(37)32-21(14-23(34)35)25(36)28-30-15-22(41-28)20-12-8-5-9-13-20/h4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,35)/t18-,21-,24-/m0/s1
Affinity DataKi:  240nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091565(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc(o1)-c1ccccc1Cl
Show InChI InChI=1S/C29H31ClN4O8/c1-16(2)24(34-29(40)41-15-18-9-5-4-6-10-18)27(39)32-17(3)26(38)33-21(13-23(35)36)25(37)28-31-14-22(42-28)19-11-7-8-12-20(19)30/h4-12,14,16-17,21,24H,13,15H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,36)/t17-,21-,24-/m0/s1
Affinity DataKi:  260nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091582(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O7/c1-17(2)24(34-29(40)41-16-19-10-6-4-7-11-19)28(39)31-18(3)27(38)33-21(14-23(35)36)25(37)26-30-15-22(32-26)20-12-8-5-9-13-20/h4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,30,32)(H,31,39)(H,33,38)(H,34,40)(H,35,36)/t18-,21-,24-/m0/s1
Affinity DataKi:  6.30E+3nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091571(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncc[nH]1
Show InChI InChI=1S/C23H29N5O7/c1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,34)(H,29,30)/t14-,16-,18-/m0/s1
Affinity DataKi:  8.80E+3nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091583(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1nccs1
Show InChI InChI=1S/C23H28N4O7S/c1-13(2)18(27-23(33)34-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-35-22/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,18-/m0/s1
Affinity DataKi:  1.00E+4nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091578(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1ncco1
Show InChI InChI=1S/C23H28N4O8/c1-13(2)18(27-23(33)35-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-34-22/h4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,18-/m0/s1
Affinity DataKi:  1.30E+4nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091563(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)c1cocn1
Show InChI InChI=1S/C23H28N4O8/c1-13(2)19(27-23(33)35-10-15-7-5-4-6-8-15)22(32)25-14(3)21(31)26-16(9-18(28)29)20(30)17-11-34-12-24-17/h4-8,11-14,16,19H,9-10H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29)/t14-,16-,19-/m0/s1
Affinity DataKi:  1.40E+4nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091581(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(O)O
Show InChI InChI=1S/C34H47N5O15S/c1-17(2)29(39-30(48)22(8-9-27(44)45)37-31(49)24(36-18(3)40)12-19-4-6-21(41)7-5-19)32(50)38-23(14-28(46)47)25(42)15-35-55(53,54)16-33-11-10-20(13-26(33)43)34(33,51)52/h4-7,17,20,22-24,29,35,41,51-52H,8-16H2,1-3H3,(H,36,40)(H,37,49)(H,38,50)(H,39,48)(H,44,45)(H,46,47)/t20?,22-,23?,24-,29-,33?/m0/s1
Affinity DataIC50: 0.110nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091567(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CC[C@@H](C(=O)NC(CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27?,28-/m0/s1
Affinity DataIC50: 0.370nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091575(5-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-ylmetha...)
Show SMILES CC(C)[C@H](CC(=O)NCCc1cn(C)c2ccccc12)C(=O)NC(CC(O)=O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C
Show InChI InChI=1S/C33H46N4O8S/c1-20(2)24(15-29(40)34-13-11-21-18-37(5)26-9-7-6-8-23(21)26)31(43)36-25(16-30(41)42)27(38)17-35-46(44,45)19-33-12-10-22(14-28(33)39)32(33,3)4/h6-9,18,20,22,24-25,35H,10-17,19H2,1-5H3,(H,34,40)(H,36,43)(H,41,42)/t22?,24-,25?,33?/m0/s1
Affinity DataIC50: 0.400nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091566(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16?,18-,20-/m0/s1
Affinity DataIC50: 0.760nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091569(3-{[9-(2-Fluoro-benzoylamino)-6,10-dioxo-octahydro...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NC(=O)c1ccccc1F)C=O
Show InChI InChI=1S/C21H23FN4O7/c22-14-5-2-1-4-13(14)19(31)24-15-7-8-17(28)25-9-3-6-16(26(25)21(15)33)20(32)23-12(11-27)10-18(29)30/h1-2,4-5,11-12,15-16H,3,6-10H2,(H,23,32)(H,24,31)(H,29,30)/t12-,15?,16?/m0/s1
Affinity DataIC50: 1nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091580(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24?,28-/m0/s1
Affinity DataIC50: 1.70nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091572(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13-22)29(39)31-20(3)28(38)32-23(16-25(35)36)24(34)18-41-26(37)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t20-,23?,27-/m0/s1
Affinity DataIC50: 1.90nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091579(3-[(1-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N1CC(O)C[C@H]1C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C25H34N4O9/c1-13(2)22(28-23(36)19(26-14(3)31)8-15-4-6-17(32)7-5-15)25(38)29-11-18(33)10-20(29)24(37)27-16(12-30)9-21(34)35/h4-7,12-13,16,18-20,22,32-33H,8-11H2,1-3H3,(H,26,31)(H,27,37)(H,28,36)(H,34,35)/t16?,18?,19-,20-,22-/m0/s1
Affinity DataIC50: 2nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091576(4-Benzooxazol-2-yl-3-{2-[(2-benzoylamino-3-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NC(CC(O)=O)C(=O)c1nc2ccccc2o1)C1Cc2ccccc2C1
Show InChI InChI=1S/C34H34N4O7/c1-20(2)30(37-32(43)21-10-4-3-5-11-21)34(44)38(24-16-22-12-6-7-13-23(22)17-24)19-28(39)35-26(18-29(40)41)31(42)33-36-25-14-8-9-15-27(25)45-33/h3-15,20,24,26,30H,16-19H2,1-2H3,(H,35,39)(H,37,43)(H,40,41)/t26?,30-/m0/s1
Affinity DataIC50: 2nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091586(4-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CCC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)27-17(12-29)7-10-20(32)33)28-23(35)19(26-15(4)30)11-16-5-8-18(31)9-6-16/h5-6,8-9,12-14,17,19,21,31H,7,10-11H2,1-4H3,(H,25,36)(H,26,30)(H,27,34)(H,28,35)(H,32,33)/t14-,17?,19-,21-/m0/s1
Affinity DataIC50: 9nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091561(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H41N5O9/c1-18(2)27(37-30(44)25(35-20(4)38)16-22-10-12-23(39)13-11-22)31(45)34-19(3)29(43)36-24(17-26(40)41)28(42)32(46)33-15-14-21-8-6-5-7-9-21/h5-13,18-19,24-25,27,39H,14-17H2,1-4H3,(H,33,46)(H,34,45)(H,35,38)(H,36,43)(H,37,44)(H,40,41)/t19-,24-,25-,27-/m0/s1
Affinity DataIC50: 9nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091589(3-({5-[(Naphthalene-1-carbonyl)-amino]-4-oxo-1,2,4...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1Cc2cccc3CC[C@H](NC(=O)c4cccc5ccccc45)C(=O)N1c23)C=O
Show InChI InChI=1S/C28H25N3O6/c32-15-19(14-24(33)34)29-27(36)23-13-18-8-3-7-17-11-12-22(28(37)31(23)25(17)18)30-26(35)21-10-4-6-16-5-1-2-9-20(16)21/h1-10,15,19,22-23H,11-14H2,(H,29,36)(H,30,35)(H,33,34)/t19-,22-,23-/m0/s1
Affinity DataIC50: 10nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091577((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-25-15-5-2-6-16-25)29(21-31(40)41)37-34(43)32(24-12-3-1-4-13-24)38-20-10-19-28(35(38)44)36-33(42)27-18-9-14-23-11-7-8-17-26(23)27/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
Affinity DataIC50: 10nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091574(3-({4-Hydroxy-1-[3-methyl-2-(3-phenyl-allylamino)-...)
Show SMILES CC(C)[C@H](NC\C=C\c1ccccc1)C(=O)N1CC(O)C[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C30H37N3O7/c1-20(2)28(31-15-9-12-21-10-5-3-6-11-21)30(39)33-18-22(34)16-25(33)29(38)32-24(17-27(36)37)26(35)19-40-23-13-7-4-8-14-23/h3-14,20,22,24-25,28,31,34H,15-19H2,1-2H3,(H,32,38)(H,36,37)/b12-9+/t22?,24?,25-,28-/m0/s1
Affinity DataIC50: 13nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091570(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H33N3O10/c1-17(2)27(33-30(40)42-15-19-7-5-4-6-8-19)29(39)31-18(3)28(38)32-22(14-25(35)36)23(34)16-41-21-11-9-20-10-12-26(37)43-24(20)13-21/h4-13,17-18,22,27H,14-16H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t18-,22?,27-/m0/s1
Affinity DataIC50: 17nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091585(3-((S)-2-{(S)-2-[2-((S)-Acetylamino)-3-(4-hydroxy-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)CCCCCc1ccccc1
Show InChI InChI=1S/C34H46N4O8/c1-21(2)31(38-33(45)28(36-23(4)39)19-25-15-17-26(40)18-16-25)34(46)35-22(3)32(44)37-27(20-30(42)43)29(41)14-10-6-9-13-24-11-7-5-8-12-24/h5,7-8,11-12,15-18,21-22,27-28,31,40H,6,9-10,13-14,19-20H2,1-4H3,(H,35,46)(H,36,39)(H,37,44)(H,38,45)(H,42,43)/t22-,27?,28-,31-/m0/s1
Affinity DataIC50: 18.5nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091588(3-[(6-Benzyloxycarbonylamino-5-oxo-octahydro-indol...)
Show SMILES OC(=O)C[C@H](NC(=O)C1CCC2CCC(NC(=O)OCc3ccccc3)C(=O)N12)C=O
Show InChI InChI=1S/C21H25N3O7/c25-11-14(10-18(26)27)22-19(28)17-9-7-15-6-8-16(20(29)24(15)17)23-21(30)31-12-13-4-2-1-3-5-13/h1-5,11,14-17H,6-10,12H2,(H,22,28)(H,23,30)(H,26,27)/t14-,15?,16?,17?/m0/s1
Affinity DataIC50: 36nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091573(1-{3-Methyl-2-[(naphthalene-2-carbonyl)-amino]-but...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(CC(=O)NS(C)(=O)=O)C=O
Show InChI InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20?,21-,23-/m0/s1
Affinity DataIC50: 38nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091568(3-(2-{5-[(Naphthalene-1-carbonyl)-amino]-6-oxo-6H-...)
Show SMILES CCCCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cncc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C32H32N4O7/c1-2-3-16-27(31(41)34-25(17-29(38)39)28(37)19-43-22-12-5-4-6-13-22)36-20-33-18-26(32(36)42)35-30(40)24-15-9-11-21-10-7-8-14-23(21)24/h4-15,18,20,25,27H,2-3,16-17,19H2,1H3,(H,34,41)(H,35,40)(H,38,39)/t25-,27?/m0/s1
Affinity DataIC50: 46nMAssay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091564(3-[2-(2-Naphthalen-1-yl-ethoxy)-benzenesulfonylami...)
Show SMILES OC(=O)C[C@H](NS(=O)(=O)c1ccccc1OCCc1cccc2ccccc12)C=O
Show InChI InChI=1S/C22H21NO6S/c24-15-18(14-22(25)26)23-30(27,28)21-11-4-3-10-20(21)29-13-12-17-8-5-7-16-6-1-2-9-19(16)17/h1-11,15,18,23H,12-14H2,(H,25,26)/t18-/m0/s1
Affinity DataIC50: 62nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091562(3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-ph...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C22H32N4O7/c1-12(2)19(22(33)24-13(3)20(31)23-10-9-18(29)30)26-21(32)17(25-14(4)27)11-15-5-7-16(28)8-6-15/h5-8,12-13,17,19,28H,9-11H2,1-4H3,(H,23,31)(H,24,33)(H,25,27)(H,26,32)(H,29,30)/t13-,17-,19-/m0/s1
Affinity DataIC50: 2.00E+5nMAssay Description:Dissociation constant for inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50291985(3-{[1-(2-Benzyloxycarbonylamino-3-methyl-butyryl)-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1C(=O)N[C@@H](CC(O)=O)C(=O)COc1cc(nn1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C34H38F3N5O8/c1-21(2)30(39-33(48)50-19-22-11-5-3-6-12-22)32(47)41-16-10-9-15-25(41)31(46)38-24(17-29(44)45)26(43)20-49-28-18-27(34(35,36)37)40-42(28)23-13-7-4-8-14-23/h3-8,11-14,18,21,24-25,30H,9-10,15-17,19-20H2,1-2H3,(H,38,46)(H,39,48)(H,44,45)/t24-,25?,30-/m0/s1
Affinity DataKoff:  2.71E+5s-1Assay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091572(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC(=O)CCc1ccccc1
Show InChI InChI=1S/C30H37N3O9/c1-19(2)27(33-30(40)42-17-22-12-8-5-9-13-22)29(39)31-20(3)28(38)32-23(16-25(35)36)24(34)18-41-26(37)15-14-21-10-6-4-7-11-21/h4-13,19-20,23,27H,14-18H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t20-,23?,27-/m0/s1
Affinity DataKoff:  1.60E+6s-1Assay Description:Evaluated for dissociation constant for the inhibition of caspase.More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091566(3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16?,18-,20-/m0/s1
Affinity DataKoff:  3.80E+5s-1Assay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50291983(5-(4-Benzyl-5-oxo-2,5-dihydro-furan-3-yloxy)-3-[(S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC1=C(Cc2ccccc2)C(=O)OC1
Show InChI InChI=1S/C32H37N3O10/c1-19(2)28(35-32(42)45-16-22-12-8-5-9-13-22)30(40)33-20(3)29(39)34-24(15-27(37)38)25(36)17-43-26-18-44-31(41)23(26)14-21-10-6-4-7-11-21/h4-13,19-20,24,28H,14-18H2,1-3H3,(H,33,40)(H,34,39)(H,35,42)(H,37,38)/t20-,24?,28-/m0/s1
Affinity DataKoff:  2.52E+5s-1Assay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091580(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24?,28-/m0/s1
Affinity DataKoff:  4.30E+5s-1Assay Description:Evaluated for dissociation constant for the inhibition of caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50422308(CHEMBL71295)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COP(=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N3O9P/c1-22(2)30(36-33(42)44-20-24-13-7-4-8-14-24)32(41)34-23(3)31(40)35-27(19-29(38)39)28(37)21-45-46(43,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,27,30H,19-21H2,1-3H3,(H,34,41)(H,35,40)(H,36,42)(H,38,39)/t23-,27-,30-/m0/s1
Affinity DataKoff:  1.17E+5s-1Assay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50422307(CHEMBL273689)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H31Cl2N3O9/c1-15(2)24(33-28(40)42-13-17-8-5-4-6-9-17)26(38)31-16(3)25(37)32-20(12-22(35)36)21(34)14-41-27(39)23-18(29)10-7-11-19(23)30/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,35,36)/t16-,20-,24-/m0/s1
Affinity DataKoff:  4.07E+5s-1Assay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50291984(3-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1cc(nn1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C31H34F3N5O8/c1-18(2)27(37-30(45)47-16-20-10-6-4-7-11-20)29(44)35-19(3)28(43)36-22(14-26(41)42)23(40)17-46-25-15-24(31(32,33)34)38-39(25)21-12-8-5-9-13-21/h4-13,15,18-19,22,27H,14,16-17H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,41,42)/t19-,22?,27-/m0/s1
Affinity DataKoff:  2.80E+5s-1Assay Description:Compound was evaluated for the inhibitory activity against caspase-1More data for this Ligand-Target Pair
TargetCaspase-1(Homo sapiens (Human))
BASF Bioresearch Corporation

Curated by ChEMBL
LigandPNGBDBM50091570(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C30H33N3O10/c1-17(2)27(33-30(40)42-15-19-7-5-4-6-8-19)29(39)31-18(3)28(38)32-22(14-25(35)36)23(34)16-41-21-11-9-20-10-12-26(37)43-24(20)13-21/h4-13,17-18,22,27H,14-16H2,1-3H3,(H,31,39)(H,32,38)(H,33,40)(H,35,36)/t18-,22?,27-/m0/s1
Affinity DataKoff:  1.60E+5s-1Assay Description:Evaluated for kinetic dissociation constant (kon) for the inhibition of caspase-1.More data for this Ligand-Target Pair