Compile Data Set for Download or QSAR
Found 15 Enz. Inhib. hit(s) with all data for entry = 50015480
TargetTryptase beta-2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156461(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
Affinity DataKi:  1.30nMAssay Description:Inhibitory activity against human mast cell tryptase betaMore data for this Ligand-Target Pair
TargetTryptase beta-2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156460(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
Affinity DataKi:  1.5nMAssay Description:Inhibitory activity against human mast cell tryptase betaMore data for this Ligand-Target Pair
TargetTryptase beta-2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156457(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
Affinity DataKi:  4.30nMAssay Description:Inhibitory activity against human mast cell tryptase betaMore data for this Ligand-Target Pair
TargetTryptase beta-2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156459(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES CCOC(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(=O)N1CCC(CC1)c1cc(CN)ccc1F
Show InChI InChI=1S/C28H27FN4O4S/c1-2-36-28(35)21-14-19(26-31-25(32-37-26)24-4-3-11-38-24)13-20(15-21)27(34)33-9-7-18(8-10-33)22-12-17(16-30)5-6-23(22)29/h3-6,11-15,18H,2,7-10,16,30H2,1H3
Affinity DataKi:  59nMAssay Description:Inhibitory activity against human mast cell tryptase betaMore data for this Ligand-Target Pair
TargetTryptase beta-2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156458(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
Affinity DataKi:  88nMAssay Description:Inhibitory activity against human mast cell tryptase betaMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156457(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
Affinity DataIC50: 480nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156457(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
Affinity DataIC50: 800nMAssay Description:Inhibitory activity against human Potassium channel HERGMore data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156457(CHEMBL186730 | [4-(5-Aminomethyl-2-fluoro-phenyl)-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1nc(no1)-c1cccs1
Show InChI InChI=1S/C25H23FN4O2S/c26-21-7-6-16(15-27)13-20(21)17-8-10-30(11-9-17)25(31)19-4-1-3-18(14-19)24-28-23(29-32-24)22-5-2-12-33-22/h1-7,12-14,17H,8-11,15,27H2
Affinity DataIC50: 2.19E+3nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)More data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156461(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
Affinity DataIC50: 5.38E+3nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156461(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
Affinity DataIC50: 9.69E+3nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156461(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H24FN5O3S/c27-21-4-3-15(14-28)10-20(21)16-5-7-32(8-6-16)26(34)19-12-17(23(29)33)11-18(13-19)25-30-24(31-35-25)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H2,29,33)
Affinity DataIC50: 1.71E+4nMAssay Description:Inhibitory activity against human Potassium channel HERGMore data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156460(3-[4-(3-Aminomethyl-phenyl)-piperidine-1-carbonyl]...)
Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(N)=O
Show InChI InChI=1S/C26H25N5O3S/c27-15-16-3-1-4-18(11-16)17-6-8-31(9-7-17)26(33)21-13-19(23(28)32)12-20(14-21)25-29-24(30-34-25)22-5-2-10-35-22/h1-5,10-14,17H,6-9,15,27H2,(H2,28,32)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibitory activity against human Potassium channel HERGMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156458(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates tolbutamide (2C9)More data for this Ligand-Target Pair
TargetCytochrome P450 2C19(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156458(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates s-mephenytoin (2C19)More data for this Ligand-Target Pair
TargetPotassium voltage-gated channel subfamily H member 2(Homo sapiens (Human))
Aventis Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50156458(3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-...)
Show SMILES NCc1ccc(F)c(c1)C1CCN(CC1)C(=O)c1cc(cc(c1)-c1nc(no1)-c1cccs1)C(O)=O
Show InChI InChI=1S/C26H23FN4O4S/c27-21-4-3-15(14-28)10-20(21)16-5-7-31(8-6-16)25(32)18-11-17(12-19(13-18)26(33)34)24-29-23(30-35-24)22-2-1-9-36-22/h1-4,9-13,16H,5-8,14,28H2,(H,33,34)
Affinity DataIC50: 7.68E+4nMAssay Description:Inhibitory activity against human Potassium channel HERGMore data for this Ligand-Target Pair