Compile Data Set for Download or QSAR
Found 50 Enz. Inhib. hit(s) with all data for entry = 50047939
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataKi:  15nMAssay Description:Mixed-type inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins follow...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataKi:  15nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataKi:  52nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataKi:  53nMAssay Description:Mixed-type inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins fo...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197879(CHEMBL3972214)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C28H30N4O/c1-2-15-32(21-25-12-11-24-9-6-10-27(33)28(24)30-25)26(19-29)18-22-13-16-31(17-14-22)20-23-7-4-3-5-8-23/h1,3-12,22,26,33H,13-18,20-21H2
Affinity DataIC50: 2nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama 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: 9nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15581(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
Affinity DataIC50: 16nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15579(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Affinity DataIC50: 20nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197878(CHEMBL3961103)
Show SMILES Oc1cccc2ccc(CN(CCCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C28H33N3O/c1-2-17-30(22-26-14-13-25-11-6-12-27(32)28(25)29-26)18-7-10-23-15-19-31(20-16-23)21-24-8-4-3-5-9-24/h1,3-6,8-9,11-14,23,32H,7,10,15-22H2
Affinity DataIC50: 23nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 29nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197876(CHEMBL3901082)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(C#N)C3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C27H28N4O/c1-2-15-31(20-24-12-11-23-9-6-10-26(32)27(23)29-24)25(18-28)22-13-16-30(17-14-22)19-21-7-4-3-5-8-21/h1,3-12,22,25,32H,13-17,19-20H2
Affinity DataIC50: 30nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 39nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197880(CHEMBL3931599)
Show SMILES Oc1cccc2ccc(CN(CC#C)CC3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C26H29N3O/c1-2-15-29(20-24-12-11-23-9-6-10-25(30)26(23)27-24)19-22-13-16-28(17-14-22)18-21-7-4-3-5-8-21/h1,3-12,22,30H,13-20H2
Affinity DataIC50: 64nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197877(CHEMBL3892118)
Show SMILES Oc1cccc2ccc(CN(CCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C27H31N3O/c1-2-16-29(21-25-12-11-24-9-6-10-26(31)27(24)28-25)17-13-22-14-18-30(19-15-22)20-23-7-4-3-5-8-23/h1,3-12,22,31H,13-21H2
Affinity DataIC50: 79nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50018671(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
Affinity DataIC50: 350nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 1.10E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 240 mins followed by substrate addition measured for 1 hr by hors...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197878(CHEMBL3961103)
Show SMILES Oc1cccc2ccc(CN(CCCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C28H33N3O/c1-2-17-30(22-26-14-13-25-11-6-12-27(32)28(25)29-26)18-7-10-23-15-19-31(20-16-23)21-24-8-4-3-5-9-24/h1,3-6,8-9,11-14,23,32H,7,10,15-22H2
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 1.60E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 180 mins followed by substrate addition measured for 1 hr by hors...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 1.90E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 120 mins followed by substrate addition measured for 1 hr by hors...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50018671(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
Affinity DataIC50: 2.10E+3nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197879(CHEMBL3972214)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C28H30N4O/c1-2-15-32(21-25-12-11-24-9-6-10-27(33)28(24)30-25)26(19-29)18-22-13-16-31(17-14-22)20-23-7-4-3-5-8-23/h1,3-12,22,26,33H,13-18,20-21H2
Affinity DataIC50: 3.30E+3nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 3.80E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 60 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197877(CHEMBL3892118)
Show SMILES Oc1cccc2ccc(CN(CCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C27H31N3O/c1-2-16-29(21-25-12-11-24-9-6-10-26(31)27(24)28-25)17-13-22-14-18-30(19-15-22)20-23-7-4-3-5-8-23/h1,3-12,22,31H,13-21H2
Affinity DataIC50: 4.10E+3nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 6.20E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50018671(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
Affinity DataIC50: 6.70E+3nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama 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: 7.50E+3nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197880(CHEMBL3931599)
Show SMILES Oc1cccc2ccc(CN(CC#C)CC3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C26H29N3O/c1-2-15-29(20-24-12-11-23-9-6-10-25(30)26(23)27-24)19-22-13-16-28(17-14-22)18-21-7-4-3-5-8-21/h1,3-12,22,30H,13-20H2
Affinity DataIC50: 9.70E+3nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197876(CHEMBL3901082)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(C#N)C3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C27H28N4O/c1-2-15-31(20-24-12-11-23-9-6-10-26(32)27(23)29-24)25(18-28)22-13-16-30(17-14-22)19-21-7-4-3-5-8-21/h1,3-12,22,25,32H,13-17,19-20H2
Affinity DataIC50: 1.02E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50018671(CHEMBL3291019)
Show SMILES Oc1ccc(CN(CC#C)C(CCC2CCN(Cc3ccccc3)CC2)C#N)c2cccnc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2
Affinity DataIC50: 1.18E+4nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197879(CHEMBL3972214)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C28H30N4O/c1-2-15-32(21-25-12-11-24-9-6-10-27(33)28(24)30-25)26(19-29)18-22-13-16-31(17-14-22)20-23-7-4-3-5-8-23/h1,3-12,22,26,33H,13-18,20-21H2
Affinity DataIC50: 1.22E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama 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: 1.52E+4nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 2.08E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197877(CHEMBL3892118)
Show SMILES Oc1cccc2ccc(CN(CCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C27H31N3O/c1-2-16-29(21-25-12-11-24-9-6-10-26(31)27(24)28-25)17-13-22-14-18-30(19-15-22)20-23-7-4-3-5-8-23/h1,3-12,22,31H,13-21H2
Affinity DataIC50: 3.56E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197878(CHEMBL3961103)
Show SMILES Oc1cccc2ccc(CN(CCCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C28H33N3O/c1-2-17-30(22-26-14-13-25-11-6-12-27(32)28(25)29-26)18-7-10-23-15-19-31(20-16-23)21-24-8-4-3-5-9-24/h1,3-6,8-9,11-14,23,32H,7,10,15-22H2
Affinity DataIC50: 3.70E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197880(CHEMBL3931599)
Show SMILES Oc1cccc2ccc(CN(CC#C)CC3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C26H29N3O/c1-2-15-29(20-24-12-11-23-9-6-10-25(30)26(23)27-24)19-22-13-16-28(17-14-22)18-21-7-4-3-5-8-21/h1,3-12,22,30H,13-20H2
Affinity DataIC50: 4.65E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15579(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Affinity DataIC50: 5.54E+4nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197876(CHEMBL3901082)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(C#N)C3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C27H28N4O/c1-2-15-31(20-24-12-11-23-9-6-10-26(32)27(23)29-24)25(18-28)22-13-16-30(17-14-22)19-21-7-4-3-5-8-21/h1,3-12,22,25,32H,13-17,19-20H2
Affinity DataIC50: 6.42E+4nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15581(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
Affinity DataIC50: 6.55E+4nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197877(CHEMBL3892118)
Show SMILES Oc1cccc2ccc(CN(CCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C27H31N3O/c1-2-16-29(21-25-12-11-24-9-6-10-26(31)27(24)28-25)17-13-22-14-18-30(19-15-22)20-23-7-4-3-5-8-23/h1,3-12,22,31H,13-21H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197880(CHEMBL3931599)
Show SMILES Oc1cccc2ccc(CN(CC#C)CC3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C26H29N3O/c1-2-15-29(20-24-12-11-23-9-6-10-25(30)26(23)27-24)19-22-13-16-28(17-14-22)18-21-7-4-3-5-8-21/h1,3-12,22,30H,13-20H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197879(CHEMBL3972214)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C28H30N4O/c1-2-15-32(21-25-12-11-24-9-6-10-27(33)28(24)30-25)26(19-29)18-22-13-16-31(17-14-22)20-23-7-4-3-5-8-23/h1,3-12,22,26,33H,13-18,20-21H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197878(CHEMBL3961103)
Show SMILES Oc1cccc2ccc(CN(CCCC3CCN(Cc4ccccc4)CC3)CC#C)nc12
Show InChI InChI=1S/C28H33N3O/c1-2-17-30(22-26-14-13-25-11-6-12-27(32)28(25)29-26)18-7-10-23-15-19-31(20-16-23)21-24-8-4-3-5-9-24/h1,3-6,8-9,11-14,23,32H,7,10,15-22H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197876(CHEMBL3901082)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(C#N)C3CCN(Cc4ccccc4)CC3)nc12
Show InChI InChI=1S/C27H28N4O/c1-2-15-31(20-24-12-11-23-9-6-10-26(32)27(23)29-24)25(18-28)22-13-16-30(17-14-22)19-21-7-4-3-5-8-21/h1,3-12,22,25,32H,13-17,19-20H2
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM50197875(CHEMBL3910142)
Show SMILES Oc1cccc2ccc(CN(CC#C)C(CCC3CCN(Cc4ccccc4)CC3)C#N)nc12
Show InChI InChI=1S/C29H32N4O/c1-2-17-33(22-26-13-12-25-9-6-10-28(34)29(25)31-26)27(20-30)14-11-23-15-18-32(19-16-23)21-24-7-4-3-5-8-24/h1,3-10,12-13,23,27,34H,11,14-19,21-22H2
Affinity DataIC50: 1.87E+5nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate measured for 1 hr by horse-radish peroxidase/amplex red-based fluorometric methodMore data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15581(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15581(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetCholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15579(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylthiocholine iodide as substrate preincubated for 30 mins followed by s...More data for this Ligand-Target Pair
TargetAcetylcholinesterase(Homo sapiens (Human))
Okayama University

Curated by ChEMBL
LigandPNGBDBM15579(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 30 mins followed by subst...More data for this Ligand-Target Pair
TargetAmine oxidase [flavin-containing] A(Homo sapiens (Human))
Okayama 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: 1.00E+6nMAssay Description:Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by horse...More data for this Ligand-Target Pair