Compile Data Set for Download or QSAR
Found 252 Enz. Inhib. hit(s) with Target = 'Acyl-protein thioesterase 1'
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50543969(CHEMBL4640030)
Show SMILES CC(=O)NCC(=O)N1CCC[C@@H]1B(O)O
Show InChI InChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)/t7-/m1/s1
Affinity DataKi:  23nMAssay Description:Inhibition of recombinant N-terminal FLAG-tagged FAP (unknown origin) (38 to 760 residues) expressed in HEK293 cells using AMCC as substrate by fluor...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L,S82A,Q83P,R149H,A150R,S151A](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi:  180nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  280nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L,S82A](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi:  280nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  300nMAssay Description:Inhibition of APT1 (unknown origin) by FluPol-ABPP assayMore data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [L176M](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  340nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [Q83P](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  370nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi:  370nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM50496627(CHEMBL3133032)
Show SMILES CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(cc2)B(OCCN(C)C)c2ccccc2)cc1
Show InChI InChI=1S/C34H42B2N2O3/c1-37(2)23-25-40-35(31-11-7-5-8-12-31)33-19-15-29(16-20-33)27-39-28-30-17-21-34(22-18-30)36(41-26-24-38(3)4)32-13-9-6-10-14-32/h5-22H,23-28H2,1-4H3
Affinity DataKi:  990nMAssay Description:Inhibition of APT1 (unknown origin) by enzyme kinetic assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1 [I75L,S82A](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  1.20E+3nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L,S82A,Q83P](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi:  1.20E+3nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi:  2.20E+3nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L,S82A,Q83P](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [I75L,S82A,Q83P,R149H,A150R,S151A](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207991(ML348)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)C(=O)c2ccco2)c1
Show InChI InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi: >1.00E+4nMAssay Description:Inhibition of APT1 (unknown origin) by FluPol-ABPP assayMore data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [L176M](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1 [Q83P](Homo sapiens (Human))
University of Michigan

LigandPNGBDBM207992(ML349)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2CS(=O)(=O)c3ccccc3-c2s1
Show InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
Affinity DataKi: >1.00E+4nMpH: 6.5Assay Description:Enzymes were diluted to 10 nM in PBS pH 6.5 (adjusted with sodium acetate) supplemented with 0.1 g/L pluronic F127 (Sigma). Varying concentrations of...More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578692(CHEMBL4877950)
Show SMILES COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
Show InChI InChI=1S/C27H28N4O6/c1-36-22-10-9-17(14-23(22)37-2)15-29-27(35)25(33)21-8-5-13-31(21)24(32)16-30-26(34)19-11-12-28-20-7-4-3-6-18(19)20/h3-4,6-7,9-12,14,21H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1
Affinity DataIC50: 0.0890nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578708(CHEMBL4878759)
Show SMILES CC(C)(C)OC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C24H28N4O6/c1-24(2,3)34-20(30)14-27-23(33)21(31)18-9-6-12-28(18)19(29)13-26-22(32)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,32)(H,27,33)/t18-/m0/s1
Affinity DataIC50: 0.130nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578691(CHEMBL4864809)
Show SMILES COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
Show InChI InChI=1S/C26H26N4O5/c1-35-18-10-8-17(9-11-18)15-28-26(34)24(32)22-7-4-14-30(22)23(31)16-29-25(33)20-12-13-27-21-6-3-2-5-19(20)21/h2-3,5-6,8-13,22H,4,7,14-16H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1
Affinity DataIC50: 0.180nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578697(CHEMBL4853661)
Show SMILES COc1ccc(CCNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
Show InChI InChI=1S/C28H30N4O6/c1-37-23-10-9-18(16-24(23)38-2)11-13-30-28(36)26(34)22-8-5-15-32(22)25(33)17-31-27(35)20-12-14-29-21-7-4-3-6-19(20)21/h3-4,6-7,9-10,12,14,16,22H,5,8,11,13,15,17H2,1-2H3,(H,30,36)(H,31,35)/t22-/m0/s1
Affinity DataIC50: 0.190nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578690(CHEMBL4850601)
Show SMILES COc1cccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c1
Show InChI InChI=1S/C26H26N4O5/c1-35-18-7-4-6-17(14-18)15-28-26(34)24(32)22-10-5-13-30(22)23(31)16-29-25(33)20-11-12-27-21-9-3-2-8-19(20)21/h2-4,6-9,11-12,14,22H,5,10,13,15-16H2,1H3,(H,28,34)(H,29,33)/t22-/m0/s1
Affinity DataIC50: 0.220nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578731(CHEMBL4876026)
Show SMILES COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C35H40N6O9/c1-49-34(47)27(14-7-8-17-37-35(48)50-22-23-10-3-2-4-11-23)40-29(42)20-38-33(46)31(44)28-15-9-19-41(28)30(43)21-39-32(45)25-16-18-36-26-13-6-5-12-24(25)26/h2-6,10-13,16,18,27-28H,7-9,14-15,17,19-22H2,1H3,(H,37,48)(H,38,46)(H,39,45)(H,40,42)/t27-,28-/m0/s1
Affinity DataIC50: 0.310nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578713(CHEMBL4868869)
Show SMILES O=C(CNC(=O)c1ccnc2ccccc12)N1CCC[C@H]1C(=O)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C24H27N5O6/c30-20(28-10-12-35-13-11-28)14-27-24(34)22(32)19-6-3-9-29(19)21(31)15-26-23(33)17-7-8-25-18-5-2-1-4-16(17)18/h1-2,4-5,7-8,19H,3,6,9-15H2,(H,26,33)(H,27,34)/t19-/m0/s1
Affinity DataIC50: 0.320nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578730(CHEMBL4850484)
Show SMILES COC(=O)[C@H](CCC(=O)NCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C33H36N6O8/c1-47-33(46)25(13-14-27(40)35-18-21-8-3-2-4-9-21)38-28(41)19-36-32(45)30(43)26-12-7-17-39(26)29(42)20-37-31(44)23-15-16-34-24-11-6-5-10-22(23)24/h2-6,8-11,15-16,25-26H,7,12-14,17-20H2,1H3,(H,35,40)(H,36,45)(H,37,44)(H,38,41)/t25-,26-/m0/s1
Affinity DataIC50: 0.330nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578707(CHEMBL4867484)
Show SMILES CCOC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C22H24N4O6/c1-2-32-19(28)13-25-22(31)20(29)17-8-5-11-26(17)18(27)12-24-21(30)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,2,5,8,11-13H2,1H3,(H,24,30)(H,25,31)/t17-/m0/s1
Affinity DataIC50: 0.420nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578699(CHEMBL4873985)
Show SMILES COC(=O)c1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
Show InChI InChI=1S/C26H24N4O6/c1-36-26(35)16-8-10-17(11-9-16)29-25(34)23(32)21-7-4-14-30(21)22(31)15-28-24(33)19-12-13-27-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,28,33)(H,29,34)/t21-/m0/s1
Affinity DataIC50: 0.420nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578693(CHEMBL4864133)
Show SMILES Fc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
Show InChI InChI=1S/C25H23FN4O4/c26-17-9-7-16(8-10-17)14-28-25(34)23(32)21-6-3-13-30(21)22(31)15-29-24(33)19-11-12-27-20-5-2-1-4-18(19)20/h1-2,4-5,7-12,21H,3,6,13-15H2,(H,28,34)(H,29,33)/t21-/m0/s1
Affinity DataIC50: 0.440nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578724(CHEMBL4854865)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C30H31N5O7/c1-42-30(41)23(16-19-8-3-2-4-9-19)34-25(36)17-32-29(40)27(38)24-12-7-15-35(24)26(37)18-33-28(39)21-13-14-31-22-11-6-5-10-20(21)22/h2-6,8-11,13-14,23-24H,7,12,15-18H2,1H3,(H,32,40)(H,33,39)(H,34,36)/t23-,24-/m0/s1
Affinity DataIC50: 0.5nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578716(CHEMBL4871602)
Show SMILES CC(C)(C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C24H29N5O5/c1-24(2,3)28-19(30)13-26-23(34)21(32)18-9-6-12-29(18)20(31)14-27-22(33)16-10-11-25-17-8-5-4-7-15(16)17/h4-5,7-8,10-11,18H,6,9,12-14H2,1-3H3,(H,26,34)(H,27,33)(H,28,30)/t18-/m0/s1
Affinity DataIC50: 0.530nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578702(CHEMBL4855449)
Show SMILES CCCCCNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C23H28N4O4/c1-2-3-6-12-25-23(31)21(29)19-10-7-14-27(19)20(28)15-26-22(30)17-11-13-24-18-9-5-4-8-16(17)18/h4-5,8-9,11,13,19H,2-3,6-7,10,12,14-15H2,1H3,(H,25,31)(H,26,30)/t19-/m0/s1
Affinity DataIC50: 0.580nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578694(CHEMBL4859756)
Show SMILES Cc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)c(C)c1
Show InChI InChI=1S/C27H28N4O4/c1-17-9-10-19(18(2)14-17)15-29-27(35)25(33)23-8-5-13-31(23)24(32)16-30-26(34)21-11-12-28-22-7-4-3-6-20(21)22/h3-4,6-7,9-12,14,23H,5,8,13,15-16H2,1-2H3,(H,29,35)(H,30,34)/t23-/m0/s1
Affinity DataIC50: 0.630nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578729(CHEMBL4868282)
Show SMILES COC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C33H35N5O9/c1-46-33(45)25(13-14-29(41)47-20-21-8-3-2-4-9-21)37-27(39)18-35-32(44)30(42)26-12-7-17-38(26)28(40)19-36-31(43)23-15-16-34-24-11-6-5-10-22(23)24/h2-6,8-11,15-16,25-26H,7,12-14,17-20H2,1H3,(H,35,44)(H,36,43)(H,37,39)/t25-,26-/m0/s1
Affinity DataIC50: 0.630nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578696(CHEMBL4863249)
Show SMILES O=C(CNC(=O)c1ccnc2ccccc12)N1CCC[C@H]1C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C26H26N4O4/c31-23(17-29-25(33)20-13-15-27-21-10-5-4-9-19(20)21)30-16-6-11-22(30)24(32)26(34)28-14-12-18-7-2-1-3-8-18/h1-5,7-10,13,15,22H,6,11-12,14,16-17H2,(H,28,34)(H,29,33)/t22-/m0/s1
Affinity DataIC50: 0.630nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578700(CHEMBL4847764)
Show SMILES O=C(CNC(=O)c1ccnc2ccccc12)N1CCC[C@H]1C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C21H22N4O4/c26-18(25-11-3-6-17(25)19(27)21(29)24-13-7-8-13)12-23-20(28)15-9-10-22-16-5-2-1-4-14(15)16/h1-2,4-5,9-10,13,17H,3,6-8,11-12H2,(H,23,28)(H,24,29)/t17-/m0/s1
Affinity DataIC50: 0.640nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578718(CHEMBL4851238)
Show SMILES CCCCCCNC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C26H33N5O5/c1-2-3-4-7-13-28-22(32)16-29-26(36)24(34)21-11-8-15-31(21)23(33)17-30-25(35)19-12-14-27-20-10-6-5-9-18(19)20/h5-6,9-10,12,14,21H,2-4,7-8,11,13,15-17H2,1H3,(H,28,32)(H,29,36)(H,30,35)/t21-/m0/s1
Affinity DataIC50: 0.670nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578689(CHEMBL4855309)
Show SMILES O=C(CNC(=O)c1ccnc2ccccc12)N1CCC[C@H]1C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C25H24N4O4/c30-22(16-28-24(32)19-12-13-26-20-10-5-4-9-18(19)20)29-14-6-11-21(29)23(31)25(33)27-15-17-7-2-1-3-8-17/h1-5,7-10,12-13,21H,6,11,14-16H2,(H,27,33)(H,28,32)/t21-/m0/s1
Affinity DataIC50: 0.770nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50557417(CHEMBL4762591)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2Cl)n1
Show InChI InChI=1S/C18H14Cl2F2N4O2S/c19-11-2-1-10(13(20)4-11)3-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-12(26)6-23/h1-2,4,8,12H,3,5,7,9H2,(H,24,28)/t12-/m0/s1
Affinity DataIC50: 1nMAssay Description:Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM50211276(CHEMBL1891894)
Show SMILES CCC1CCCCN1C(=O)n1ncc(n1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3
Affinity DataIC50: 1nMAssay Description:Inhibition of human APT1More data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578709(CHEMBL4870279)
Show SMILES COC(=O)C(C)NC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C22H24N4O6/c1-13(22(31)32-2)25-21(30)19(28)17-8-5-11-26(17)18(27)12-24-20(29)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,13,17H,5,8,11-12H2,1-2H3,(H,24,29)(H,25,30)/t13?,17-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578706(CHEMBL4846405)
Show SMILES COC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C21H22N4O6/c1-31-18(27)12-24-21(30)19(28)16-7-4-10-25(16)17(26)11-23-20(29)14-8-9-22-15-6-3-2-5-13(14)15/h2-3,5-6,8-9,16H,4,7,10-12H2,1H3,(H,23,29)(H,24,30)/t16-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578715(CHEMBL4870593)
Show SMILES CC(C)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C23H27N5O5/c1-14(2)27-19(29)12-25-23(33)21(31)18-8-5-11-28(18)20(30)13-26-22(32)16-9-10-24-17-7-4-3-6-15(16)17/h3-4,6-7,9-10,14,18H,5,8,11-13H2,1-2H3,(H,25,33)(H,26,32)(H,27,29)/t18-/m0/s1
Affinity DataIC50: 1.10nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578698(CHEMBL4871573)
Show SMILES COc1ccc(NC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
Show InChI InChI=1S/C25H24N4O5/c1-34-17-10-8-16(9-11-17)28-25(33)23(31)21-7-4-14-29(21)22(30)15-27-24(32)19-12-13-26-20-6-3-2-5-18(19)20/h2-3,5-6,8-13,21H,4,7,14-15H2,1H3,(H,27,32)(H,28,33)/t21-/m0/s1
Affinity DataIC50: 1.5nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578721(CHEMBL4861963)
Show SMILES COc1ccc(CNC(=O)CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
Show InChI InChI=1S/C29H31N5O7/c1-40-23-10-9-18(14-24(23)41-2)15-31-25(35)16-32-29(39)27(37)22-8-5-13-34(22)26(36)17-33-28(38)20-11-12-30-21-7-4-3-6-19(20)21/h3-4,6-7,9-12,14,22H,5,8,13,15-17H2,1-2H3,(H,31,35)(H,32,39)(H,33,38)/t22-/m0/s1
Affinity DataIC50: 1.70nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578712(CHEMBL4869146)
Show SMILES O=C(CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12)N1CCCC1
Show InChI InChI=1S/C24H27N5O5/c30-20(28-11-3-4-12-28)14-27-24(34)22(32)19-8-5-13-29(19)21(31)15-26-23(33)17-9-10-25-18-7-2-1-6-16(17)18/h1-2,6-7,9-10,19H,3-5,8,11-15H2,(H,26,33)(H,27,34)/t19-/m0/s1
Affinity DataIC50: 1.80nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50557416(CHEMBL4786982)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
Show InChI InChI=1S/C18H14Cl2F2N4O2S/c19-12-2-1-10(3-13(12)20)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-11(26)6-23/h1-3,8,11H,4-5,7,9H2,(H,24,28)/t11-/m0/s1
Affinity DataIC50: 2nMAssay Description:Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assayMore data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50578726(CHEMBL4864489)
Show SMILES COC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C26H29N5O9/c1-40-26(39)18(8-9-22(34)35)30-20(32)13-28-25(38)23(36)19-7-4-12-31(19)21(33)14-29-24(37)16-10-11-27-17-6-3-2-5-15(16)17/h2-3,5-6,10-11,18-19H,4,7-9,12-14H2,1H3,(H,28,38)(H,29,37)(H,30,32)(H,34,35)/t18-,19-/m0/s1
Affinity DataIC50: 2.10nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetAcyl-protein thioesterase 1(Rattus norvegicus)
Peking University First Hospital

Curated by ChEMBL
LigandPNGBDBM50009366(CHEMBL3233842 | US11504364, Compound Ref.-Comp. | ...)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
Affinity DataIC50: 2.30nMAssay Description:Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysisMore data for this Ligand-Target Pair
TargetAcyl-protein thioesterase 1(Homo sapiens (Human))
University of Michigan

LigandPNGBDBM50496629(CHEMBL3133031)
Show SMILES CCCCCCCCCC[C@H]1[C@H](CCCCS(=O)(=O)CCCN(C)C)OC1=O
Show InChI InChI=1S/C22H43NO4S/c1-4-5-6-7-8-9-10-11-15-20-21(27-22(20)24)16-12-13-18-28(25,26)19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m0/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of APT1 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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