Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) with all data for entry = 50010760
TargetCytochrome P450 3A4(Homo sapiens (Human))
Johns Hopkins School of Medicine

Curated by ChEMBL
LigandPNGBDBM50541823(CHEMBL4644787)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c3ccc(Cl)cc3Cl)cn2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)28-7-5-27(6-8-28)42-14-16-43(17-15-42)33-11-9-29(19-39-33)47-20-30-21-48-35(49-30,22-41-13-12-38-23-41)31-10-4-26(36)18-32(31)37/h4-13,18-19,23-25,30H,3,14-17,20-22H2,1-2H3/t25?,30-,35-/m1/s1
Affinity DataIC50: 2.60E+3nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Johns Hopkins School of Medicine

Curated by ChEMBL
LigandPNGBDBM50541822(CHEMBL4634077)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cn2)c1=O
Show InChI InChI=1S/C34H37Cl2N9O4/c1-3-24(2)45-33(46)44(23-40-45)27-7-5-26(6-8-27)41-12-14-42(15-13-41)32-11-9-28(17-38-32)47-18-29-19-48-34(49-29,20-43-22-37-21-39-43)30-10-4-25(35)16-31(30)36/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24?,29-,34-/m1/s1
Affinity DataIC50: 3.40E+3nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Johns Hopkins School of Medicine

Curated by ChEMBL
LigandPNGBDBM50541825(CHEMBL4640665)
Show SMILES CCC(C)n1ncn(-c2ccc(N3CCN(CC3)c3ccc(OC[C@@H]4CO[C@](Cn5cnnn5)(O4)c4ccc(Cl)cc4Cl)cc3)c(F)c2)c1=O
Show InChI InChI=1S/C34H36Cl2FN9O4/c1-3-23(2)46-33(47)45(22-39-46)26-7-11-32(31(37)17-26)43-14-12-42(13-15-43)25-5-8-27(9-6-25)48-18-28-19-49-34(50-28,20-44-21-38-40-41-44)29-10-4-24(35)16-30(29)36/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,34-/m1/s1
Affinity DataIC50: 9.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Johns Hopkins School of Medicine

Curated by ChEMBL
LigandPNGBDBM50541824(CHEMBL4647183)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cnnn4)(O3)c3ccc(Cl)cc3Cl)cn2)c1=O
Show InChI InChI=1S/C33H36Cl2N10O4/c1-3-23(2)45-32(46)44(22-38-45)26-7-5-25(6-8-26)41-12-14-42(15-13-41)31-11-9-27(17-36-31)47-18-28-19-48-33(49-28,20-43-21-37-39-40-43)29-10-4-24(34)16-30(29)35/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,33-/m1/s1
Affinity DataIC50: 9.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid