Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with all data for entry = 50047520
TargetCytochrome P450 3A4(Homo sapiens (Human))
University of Connecticut

Curated by ChEMBL
LigandPNGBDBM50011478(ITRAZOLE)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
Affinity DataIC50: 50nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins by LC/MS/MS analysisMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
University of Connecticut

Curated by ChEMBL
LigandPNGBDBM50172714(CHEMBL3809786)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(C)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C33H37Cl2N5O4/c1-4-23(2)40-32(41)39(22-36-40)27-8-6-25(7-9-27)37-15-17-38(18-16-37)26-10-12-28(13-11-26)42-20-29-21-43-33(3,44-29)30-14-5-24(34)19-31(30)35/h5-14,19,22-23,29H,4,15-18,20-21H2,1-3H3
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 10 mins by LC/MS/MS analysisMore data for this Ligand-Target Pair