Compile Data Set for Download or QSAR
Found 26 Enz. Inhib. hit(s) with all data for entry = 50044115
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM8960((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Affinity DataIC50: 30nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003958(CHEMBL3236084)
Show SMILES COc1cc(NC(=O)\C=C\c2ccccc2OCc2ccccc2)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO5/c1-28-22-15-20(16-23(29-2)25(22)30-3)26-24(27)14-13-19-11-7-8-12-21(19)31-17-18-9-5-4-6-10-18/h4-16H,17H2,1-3H3,(H,26,27)/b14-13+
Affinity DataIC50: 290nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003950(CHEMBL3236082)
Show SMILES COc1cc(NC(=O)\C=C\c2cccc(OC(C)=O)c2)cc(OC)c1OC
Show InChI InChI=1S/C20H21NO6/c1-13(22)27-16-7-5-6-14(10-16)8-9-19(23)21-15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12H,1-4H3,(H,21,23)/b9-8+
Affinity DataIC50: 1.25E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003953(CHEMBL3236097)
Show SMILES COc1cc(NC(=O)\C=C\c2c(F)cccc2Cl)cc(OC)c1OC
Show InChI InChI=1S/C18H17ClFNO4/c1-23-15-9-11(10-16(24-2)18(15)25-3)21-17(22)8-7-12-13(19)5-4-6-14(12)20/h4-10H,1-3H3,(H,21,22)/b8-7+
Affinity DataIC50: 1.32E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003960(CHEMBL3236088)
Show SMILES COc1cc(NC(=O)\C=C\c2ccccc2OCC=C)cc(OC)c1OC
Show InChI InChI=1S/C21H23NO5/c1-5-12-27-17-9-7-6-8-15(17)10-11-20(23)22-16-13-18(24-2)21(26-4)19(14-16)25-3/h5-11,13-14H,1,12H2,2-4H3,(H,22,23)/b11-10+
Affinity DataIC50: 1.41E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003957(CHEMBL3236083)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(OCc3ccccc3)cc2O)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO6/c1-29-22-13-19(14-23(30-2)25(22)31-3)26-24(28)12-10-18-9-11-20(15-21(18)27)32-16-17-7-5-4-6-8-17/h4-15,27H,16H2,1-3H3,(H,26,28)/b12-10+
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003961(CHEMBL3236090)
Show SMILES COc1cc(NC(=O)\C=C\c2cccc(c2)[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C18H18N2O6/c1-24-15-10-13(11-16(25-2)18(15)26-3)19-17(21)8-7-12-5-4-6-14(9-12)20(22)23/h4-11H,1-3H3,(H,19,21)/b8-7+
Affinity DataIC50: 3.24E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003964(CHEMBL3236098)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(OCc3ccccc3)cc2)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO5/c1-28-22-15-20(16-23(29-2)25(22)30-3)26-24(27)14-11-18-9-12-21(13-10-18)31-17-19-7-5-4-6-8-19/h4-16H,17H2,1-3H3,(H,26,27)/b14-11+
Affinity DataIC50: 3.72E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003949(CHEMBL3235783)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(NOC(C)=O)cc2)cc(OC)c1OC
Show InChI InChI=1S/C20H22N2O6/c1-13(23)28-22-15-8-5-14(6-9-15)7-10-19(24)21-16-11-17(25-2)20(27-4)18(12-16)26-3/h5-12,22H,1-4H3,(H,21,24)/b10-7+
Affinity DataIC50: 3.85E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003948(CHEMBL1094079)
Show SMILES COc1cc(NC(=O)\C=C\c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO5/c1-28-22-15-20(16-23(29-2)25(22)30-3)26-24(27)13-12-18-10-7-11-21(14-18)31-17-19-8-5-4-6-9-19/h4-16H,17H2,1-3H3,(H,26,27)/b13-12+
Affinity DataIC50: 3.93E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003952(CHEMBL3236093)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C19H21NO6/c1-23-15-7-5-12(9-14(15)21)6-8-18(22)20-13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,21H,1-4H3,(H,20,22)/b8-6+
Affinity DataIC50: 4.22E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003954(CHEMBL3235782)
Show SMILES COc1cc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OC(C)=O
Show InChI InChI=1S/C21H23NO7/c1-13(23)29-16-8-6-14(10-17(16)25-2)7-9-20(24)22-15-11-18(26-3)21(28-5)19(12-15)27-4/h6-12H,1-5H3,(H,22,24)/b9-7+
Affinity DataIC50: 4.98E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003951(CHEMBL3236092)
Show SMILES COc1cccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1O
Show InChI InChI=1S/C19H21NO6/c1-23-14-7-5-6-12(18(14)22)8-9-17(21)20-13-10-15(24-2)19(26-4)16(11-13)25-3/h5-11,22H,1-4H3,(H,20,21)/b9-8+
Affinity DataIC50: 5.19E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003956(CHEMBL3235785)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1
Show InChI InChI=1S/C26H27NO6/c1-29-21-12-10-18(14-22(21)33-17-19-8-6-5-7-9-19)11-13-25(28)27-20-15-23(30-2)26(32-4)24(16-20)31-3/h5-16H,17H2,1-4H3,(H,27,28)/b13-11+
Affinity DataIC50: 6.02E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003951(CHEMBL3236092)
Show SMILES COc1cccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1O
Show InChI InChI=1S/C19H21NO6/c1-23-14-7-5-6-12(18(14)22)8-9-17(21)20-13-10-15(24-2)19(26-4)16(11-13)25-3/h5-11,22H,1-4H3,(H,20,21)/b9-8+
Affinity DataIC50: 6.22E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM8960((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
Affinity DataIC50: 6.37E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003948(CHEMBL1094079)
Show SMILES COc1cc(NC(=O)\C=C\c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
Show InChI InChI=1S/C25H25NO5/c1-28-22-15-20(16-23(29-2)25(22)30-3)26-24(27)13-12-18-10-7-11-21(14-18)31-17-19-8-5-4-6-9-19/h4-16H,17H2,1-3H3,(H,26,27)/b13-12+
Affinity DataIC50: 6.52E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003965(CHEMBL3236099)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(OC)c(c2)[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C19H20N2O7/c1-25-15-7-5-12(9-14(15)21(23)24)6-8-18(22)20-13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,20,22)/b8-6+
Affinity DataIC50: 6.69E+3nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003952(CHEMBL3236093)
Show SMILES COc1ccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C19H21NO6/c1-23-15-7-5-12(9-14(15)21)6-8-18(22)20-13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,21H,1-4H3,(H,20,22)/b8-6+
Affinity DataIC50: 7.65E+3nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003949(CHEMBL3235783)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(NOC(C)=O)cc2)cc(OC)c1OC
Show InChI InChI=1S/C20H22N2O6/c1-13(23)28-22-15-8-5-14(6-9-15)7-10-19(24)21-16-11-17(25-2)20(27-4)18(12-16)26-3/h5-12,22H,1-4H3,(H,21,24)/b10-7+
Affinity DataIC50: 1.25E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003955(CHEMBL3235784)
Show SMILES COc1cc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1
Show InChI InChI=1S/C26H27NO6/c1-29-22-14-18(10-12-21(22)33-17-19-8-6-5-7-9-19)11-13-25(28)27-20-15-23(30-2)26(32-4)24(16-20)31-3/h5-16H,17H2,1-4H3,(H,27,28)/b13-11+
Affinity DataIC50: 1.26E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003959(CHEMBL3236087)
Show SMILES COc1cc(NC(=O)\C=C\c2c(O)cccc2[N+]([O-])=O)cc(OC)c1OC
Show InChI InChI=1S/C18H18N2O7/c1-25-15-9-11(10-16(26-2)18(15)27-3)19-17(22)8-7-12-13(20(23)24)5-4-6-14(12)21/h4-10,21H,1-3H3,(H,19,22)/b8-7+
Affinity DataIC50: 1.28E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003963(CHEMBL1094988)
Show SMILES COc1cccc(\C=C\C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
Show InChI InChI=1S/C19H21NO5/c1-22-15-7-5-6-13(10-15)8-9-18(21)20-14-11-16(23-2)19(25-4)17(12-14)24-3/h5-12H,1-4H3,(H,20,21)/b9-8+
Affinity DataIC50: 1.29E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50022775((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)
Show SMILES CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
Affinity DataIC50: 2.20E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Electrophorus electricus (Electric eel))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50003962(CHEMBL3236091)
Show SMILES COc1cc(NC(=O)\C=C\c2ccc(Cl)cc2)cc(OC)c1OC
Show InChI InChI=1S/C18H18ClNO4/c1-22-15-10-14(11-16(23-2)18(15)24-3)20-17(21)9-6-12-4-7-13(19)8-5-12/h4-11H,1-3H3,(H,20,21)/b9-6+
Affinity DataIC50: 3.12E+4nMAssay Description:Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after ...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Quaid-i-Azam University

Curated by ChEMBL
LigandPNGBDBM50022775((m-Hydroxyphenyl)trimethylammonium dimethylcarbama...)
Show SMILES CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
Affinity DataIC50: 4.91E+4nMAssay Description:Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's me...More data for this Ligand-Target Pair