Compile Data Set for Download or QSAR
Found 5 Enz. Inhib. hit(s) with all data for entry = 50010025
TargetCytochrome P450 2C19(Homo sapiens (Human))
Roche Innovation Center Shanghai

Curated by ChEMBL
LigandPNGBDBM50534425(CHEMBL4541225)
Show SMILES COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c1ccc(F)cc1)c1nccs1
Show InChI InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C19 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/M...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 3A4(Homo sapiens (Human))
Roche Innovation Center Shanghai

Curated by ChEMBL
LigandPNGBDBM50534425(CHEMBL4541225)
Show SMILES COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c1ccc(F)cc1)c1nccs1
Show InChI InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2C9(Homo sapiens (Human))
Roche Innovation Center Shanghai

Curated by ChEMBL
LigandPNGBDBM50534425(CHEMBL4541225)
Show SMILES COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c1ccc(F)cc1)c1nccs1
Show InChI InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 1A2(Homo sapiens (Human))
Roche Innovation Center Shanghai

Curated by ChEMBL
LigandPNGBDBM50534425(CHEMBL4541225)
Show SMILES COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c1ccc(F)cc1)c1nccs1
Show InChI InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetCytochrome P450 2D6(Homo sapiens (Human))
Roche Innovation Center Shanghai

Curated by ChEMBL
LigandPNGBDBM50534425(CHEMBL4541225)
Show SMILES COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(O)=O)NC(=N[C@@]1(C)c1ccc(F)cc1)c1nccs1
Show InChI InChI=1S/C22H21F3N4O4S/c1-21(12-3-5-13(23)6-4-12)16(20(32)33-2)14(27-17(28-21)18-26-7-8-34-18)10-29-11-22(24,25)9-15(29)19(30)31/h3-8,15H,9-11H2,1-2H3,(H,27,28)(H,30,31)/t15-,21-/m0/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomes using substrate preincubated for 10 mins followed by NADPH addition measured after 30 mins by LC-MS/MS...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB