Compile Data Set for Download or QSAR
Found 24 Enz. Inhib. hit(s) with all data for entry = 50039014
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303940(2-(Benzylaminocarbonyloxy-)5-O-Salicyloyl-1,4:3,6-...)
Show SMILES Oc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21NO7/c23-15-9-5-4-8-14(15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19,23H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 0.150nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303950(CHEMBL583687 | Isosorbide-2-benzylcarbamate-5-(o-t...)
Show SMILES Cc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C22H23NO6/c1-14-7-5-6-10-16(14)21(24)28-17-12-26-20-18(13-27-19(17)20)29-22(25)23-11-15-8-3-2-4-9-15/h2-10,17-20H,11-13H2,1H3,(H,23,25)/t17-,18+,19-,20-/m1/s1
Affinity DataIC50: 1.20nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50253231((3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofur...)
Show SMILES O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1
Show InChI InChI=1S/C21H21NO6/c23-20(15-9-5-2-6-10-15)27-16-12-25-19-17(13-26-18(16)19)28-21(24)22-11-14-7-3-1-4-8-14/h1-10,16-19H,11-13H2,(H,22,24)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 4.30nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303952(2-(Dimethylaminocarbonyloxy-)5-O-Salicyloyl-1,4:3,...)
Show SMILES CN(C)C(=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1O
Show InChI InChI=1S/C16H19NO7/c1-17(2)16(20)24-12-8-22-13-11(7-21-14(12)13)23-15(19)9-5-3-4-6-10(9)18/h3-6,11-14,18H,7-8H2,1-2H3/t11-,12+,13-,14-/m1/s1
Affinity DataIC50: 6.40nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303951(2-(Ethylaminocarbonyloxy-)5-O-Salicyloyl-1,4:3,6-d...)
Show SMILES CCNC(=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1O
Show InChI InChI=1S/C16H19NO7/c1-2-17-16(20)24-12-8-22-13-11(7-21-14(12)13)23-15(19)9-5-3-4-6-10(9)18/h3-6,11-14,18H,2,7-8H2,1H3,(H,17,20)/t11-,12+,13-,14-/m1/s1
Affinity DataIC50: 9.60nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50253266((3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofur...)
Show SMILES O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25NO6/c29-26(21-13-11-20(12-14-21)19-9-5-2-6-10-19)33-22-16-31-25-23(17-32-24(22)25)34-27(30)28-15-18-7-3-1-4-8-18/h1-14,22-25H,15-17H2,(H,28,30)/t22-,23+,24-,25-/m1/s1
Affinity DataIC50: 12nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303941(2-(Benzylaminocarbonyloxy-)5-O-(m-hydroxybenzoyl)-...)
Show SMILES Oc1cccc(c1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21NO7/c23-15-8-4-7-14(9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)22-10-13-5-2-1-3-6-13/h1-9,16-19,23H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 16nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303943(2-(Benzylaminocarbonyloxy-)5-O-(o-nitro-benzoyl)-1...)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H20N2O8/c24-20(14-8-4-5-9-15(14)23(26)27)30-16-11-28-19-17(12-29-18(16)19)31-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 18nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50004000((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Affinity DataIC50: 19nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303946(2-(benzylaminocarbonyloxy-)5-O-(o-amino-benzoyl)-1...)
Show SMILES Nc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H22N2O6/c22-15-9-5-4-8-14(15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 27nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303944(2-(Benzylaminocarbonyloxy-)5-O-(m-nitro-benzoyl)-1...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H20N2O8/c24-20(14-7-4-8-15(9-14)23(26)27)30-16-11-28-19-17(12-29-18(16)19)31-21(25)22-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 32nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM10620((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
Affinity DataIC50: 37nMAssay Description:Inhibition of BuChEMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303949(2-(Benzylaminocarbonyloxy-)5-O-(o-nitroso-benzoyl)...)
Show SMILES O=Nc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H20N2O7/c24-20(14-8-4-5-9-15(14)23-26)29-16-11-27-19-17(12-28-18(16)19)30-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 39nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50004000((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Affinity DataIC50: 53nMAssay Description:Inhibition of electric eel AChE type 6SMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50253230((3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)hexahydrofur...)
Show SMILES O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1cccnc1
Show InChI InChI=1S/C20H20N2O6/c23-19(14-7-4-8-21-10-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-9-13-5-2-1-3-6-13/h1-8,10,15-18H,9,11-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
Affinity DataIC50: 57nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303939((3R,3aR,6S,6aR)-6-(butylcarbamoyloxy)hexahydrofuro...)
Show SMILES CCCCNC(=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1
Show InChI InChI=1S/C18H23NO6/c1-2-3-9-19-18(21)25-14-11-23-15-13(10-22-16(14)15)24-17(20)12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3,(H,19,21)/t13-,14+,15-,16-/m1/s1
Affinity DataIC50: 72nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303947(2-(Benzylaminocarbonyloxy-)5-O-(m-amino-benzoyl)-1...)
Show SMILES Nc1cccc(c1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H22N2O6/c22-15-8-4-7-14(9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-5-2-1-3-6-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 86nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303945(2-(Benzylaminocarbonyloxy-)5-O-(p-nitro-benzoyl)-1...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H20N2O8/c24-20(14-6-8-15(9-7-14)23(26)27)30-16-11-28-19-17(12-29-18(16)19)31-21(25)22-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 117nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303948(2-(Benzylaminocarbonyloxy-)5-O-(p-amino-benzoyl)-1...)
Show SMILES Nc1ccc(cc1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H22N2O6/c22-15-8-6-14(7-9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)23-10-13-4-2-1-3-5-13/h1-9,16-19H,10-12,22H2,(H,23,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 297nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303942(2-(Benzylaminocarbonyloxy-)5-O-(p-hydroxy-benzoyl)...)
Show SMILES Oc1ccc(cc1)C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21NO7/c23-15-8-6-14(7-9-15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)22-10-13-4-2-1-3-5-13/h1-9,16-19,23H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 323nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303954(2-(Morpholinocarbonyloxy-)5-O-salicyloyl-1,4:3,6-d...)
Show SMILES Oc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)N1CCOCC1
Show InChI InChI=1S/C18H21NO8/c20-12-4-2-1-3-11(12)17(21)26-13-9-24-16-14(10-25-15(13)16)27-18(22)19-5-7-23-8-6-19/h1-4,13-16,20H,5-10H2/t13-,14+,15-,16-/m1/s1
Affinity DataIC50: 1.06E+3nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303953(2-(Diethylaminocarbonyloxy-)5-O-salicyloyl-1,4:3,6...)
Show SMILES CCN(CC)C(=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)OC(=O)c1ccccc1O
Show InChI InChI=1S/C18H23NO7/c1-3-19(4-2)18(22)26-14-10-24-15-13(9-23-16(14)15)25-17(21)11-7-5-6-8-12(11)20/h5-8,13-16,20H,3-4,9-10H2,1-2H3/t13-,14+,15-,16-/m1/s1
Affinity DataIC50: 2.61E+3nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair
TargetCocaine esterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50303940(2-(Benzylaminocarbonyloxy-)5-O-Salicyloyl-1,4:3,6-...)
Show SMILES Oc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C21H21NO7/c23-15-9-5-4-8-14(15)20(24)28-16-11-26-19-17(12-27-18(16)19)29-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19,23H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
Affinity DataIC50: 3.42E+3nMAssay Description:Inhibition of human CES2-mediated pNPA substrate turnoverMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Trinity College

Curated by ChEMBL
LigandPNGBDBM50252790(CHEMBL524046 | Isosorbide-2-benzylcarbamate | isos...)
Show SMILES O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)NCc1ccccc1
Show InChI InChI=1S/C14H17NO5/c16-10-7-18-13-11(8-19-12(10)13)20-14(17)15-6-9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,15,17)/t10-,11+,12-,13-/m1/s1
Affinity DataIC50: 3.70E+3nMAssay Description:Inhibition of BuChE in human liver microsomesMore data for this Ligand-Target Pair