Compile Data Set for Download or QSAR
Found 32 Enz. Inhib. hit(s) with all data for entry = 50015512
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587155(CHEMBL5094058)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C27H46N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32;/h1,21-22,24H,4-20,23H2,2H3,(H,33,34)(H2,28,29,30);1H3/t24-;/m1./s1
Affinity DataIC50: 2.39E+3nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587161(CHEMBL5073369)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCC#CC(F)(F)F
Show InChI InChI=1S/C28H45F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-12,14-15,17-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1
Affinity DataIC50: 1.20E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587155(CHEMBL5094058)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C27H46N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32;/h1,21-22,24H,4-20,23H2,2H3,(H,33,34)(H2,28,29,30);1H3/t24-;/m1./s1
Affinity DataIC50: 1.87E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587151(CHEMBL5092657)
Show SMILES N.CCCCCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C27H50N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32;/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30);1H3/t24-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587159(CHEMBL5090989)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCCCC(F)(F)F
Show InChI InChI=1S/C29H51F3N5O4P.H3N/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(30,31)32;/h22-23,25H,2-21,24H2,1H3,(H,38,39)(H2,33,34,35);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587158(CHEMBL5069441)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCC#CC(F)(F)F
Show InChI InChI=1S/C29H47F3N5O4P.H3N/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(30,31)32;/h22-23,25H,2-16,18,20-21,24H2,1H3,(H,38,39)(H2,33,34,35);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587161(CHEMBL5073369)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCC#CC(F)(F)F
Show InChI InChI=1S/C28H45F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-12,14-15,17-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587162(CHEMBL5092626)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F
Show InChI InChI=1S/C28H49F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587160(CHEMBL5080846)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C28H48N5O5P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33;/h1,22-23,25H,4-21,24H2,2H3,(H,34,35)(H2,29,30,31);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587162(CHEMBL5092626)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F
Show InChI InChI=1S/C28H49F3N5O5P.H3N/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31;/h21-22,24H,2-20,23H2,1H3,(H,37,38)(H2,32,33,34);1H3/t24-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587158(CHEMBL5069441)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCC#CC(F)(F)F
Show InChI InChI=1S/C29H47F3N5O4P.H3N/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(30,31)32;/h22-23,25H,2-16,18,20-21,24H2,1H3,(H,38,39)(H2,33,34,35);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587159(CHEMBL5090989)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCCCC(F)(F)F
Show InChI InChI=1S/C29H51F3N5O4P.H3N/c1-25(21-37-23-36-26-27(33)34-22-35-28(26)37)40-24-42(38,39)41-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(30,31)32;/h22-23,25H,2-21,24H2,1H3,(H,38,39)(H2,33,34,35);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587160(CHEMBL5080846)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C28H48N5O5P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33;/h1,22-23,25H,4-21,24H2,2H3,(H,34,35)(H2,29,30,31);1H3/t25-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587163(CHEMBL5084257)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C
Show InChI InChI=1S/C29H52N5O5PSi.H3N/c1-26(22-34-24-33-27-28(30)31-23-32-29(27)34)38-25-40(35,36)39-20-17-19-37-18-15-13-11-9-7-5-6-8-10-12-14-16-21-41(2,3)4;/h23-24,26H,5-15,17-20,22,25H2,1-4H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587163(CHEMBL5084257)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCCCCCCCCCCC#C[Si](C)(C)C
Show InChI InChI=1S/C29H52N5O5PSi.H3N/c1-26(22-34-24-33-27-28(30)31-23-32-29(27)34)38-25-40(35,36)39-20-17-19-37-18-15-13-11-9-7-5-6-8-10-12-14-16-21-41(2,3)4;/h23-24,26H,5-15,17-20,22,25H2,1-4H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 2.17E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587154(CHEMBL5084207)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C29H50N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34;/h1,23-24,26H,4-22,25H2,2H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 2.19E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587152(CHEMBL5089390)
Show SMILES N.CCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C24H44N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-34(30,31)20-32-21(2)17-29-19-28-22-23(25)26-18-27-24(22)29;/h18-19,21H,3-17,20H2,1-2H3,(H,30,31)(H2,25,26,27);1H3/t21-;/m1./s1
Affinity DataIC50: 2.20E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587157(CHEMBL5080093)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C
Show InChI InChI=1S/C30H54N5O4PSi.H3N/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)38-26-40(36,37)39-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-41(2,3)4;/h24-25,27H,5-19,21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33);1H3/t27-;/m1./s1
Affinity DataIC50: 2.70E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587157(CHEMBL5080093)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCC#C[Si](C)(C)C
Show InChI InChI=1S/C30H54N5O4PSi.H3N/c1-27(23-35-25-34-28-29(31)32-24-33-30(28)35)38-26-40(36,37)39-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-41(2,3)4;/h24-25,27H,5-19,21,23,26H2,1-4H3,(H,36,37)(H2,31,32,33);1H3/t27-;/m1./s1
Affinity DataIC50: 2.71E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587150(CHEMBL5086954)
Show SMILES N.CCCCCCCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C29H54N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34;/h23-24,26H,3-22,25H2,1-2H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 3.32E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50450813(Atripla | CHEBI:63625 | GS-1275 | PMP-A | Tenofovi...)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
Show InChI InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Affinity DataIC50: 4.58E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587150(CHEMBL5086954)
Show SMILES N.CCCCCCCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C29H54N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34;/h23-24,26H,3-22,25H2,1-2H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50450813(Atripla | CHEBI:63625 | GS-1275 | PMP-A | Tenofovi...)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(O)=O
Show InChI InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587154(CHEMBL5084207)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C29H50N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34;/h1,23-24,26H,4-22,25H2,2H3,(H,35,36)(H2,30,31,32);1H3/t26-;/m1./s1
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587151(CHEMBL5092657)
Show SMILES N.CCCCCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C27H50N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32;/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30);1H3/t24-;/m1./s1
Affinity DataIC50: 5.29E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM77092(CMX-157 | CMX157 | HDP-tenofovir | Tenofovir Exali...)
Show SMILES CCCCCCCCCCCCCCCCOCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1
Affinity DataIC50: 5.33E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587156(CHEMBL5094673)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C24H40N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-34(30,31)20-32-21(2)17-29-19-28-22-23(25)26-18-27-24(22)29;/h1,18-19,21H,4-17,20H2,2H3,(H,30,31)(H2,25,26,27);1H3/t21-;/m1./s1
Affinity DataIC50: 5.48E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587152(CHEMBL5089390)
Show SMILES N.CCCCCCCCCCCCCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C24H44N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-34(30,31)20-32-21(2)17-29-19-28-22-23(25)26-18-27-24(22)29;/h18-19,21H,3-17,20H2,1-2H3,(H,30,31)(H2,25,26,27);1H3/t21-;/m1./s1
Affinity DataIC50: 5.49E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 3A4(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587153(CHEMBL5082501)
Show SMILES N.CCCCCCCCCCCCCCCCSCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H52N5O4PS.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33;/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31);1H3/t25-;/m1./s1
Affinity DataIC50: 5.80E+4nMAssay Description:Inhibition of human recombinant CYP3A4 expressed in insect microsome using 7-benzyloxy-4-trifluoromethylcoumarin as a substrate incubated for 30 mins...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM77092(CMX-157 | CMX157 | HDP-tenofovir | Tenofovir Exali...)
Show SMILES CCCCCCCCCCCCCCCCOCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1
Affinity DataIC50: 7.08E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587156(CHEMBL5094673)
Show SMILES N.C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCCCCCCCCCCCC#C
Show InChI InChI=1S/C24H40N5O4P.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-34(30,31)20-32-21(2)17-29-19-28-22-23(25)26-18-27-24(22)29;/h1,18-19,21H,4-17,20H2,2H3,(H,30,31)(H2,25,26,27);1H3/t21-;/m1./s1
Affinity DataIC50: 8.49E+4nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCytochrome P450 2D6(Homo sapiens (Human))
Emory University

Curated by ChEMBL
LigandPNGBDBM50587153(CHEMBL5082501)
Show SMILES N.CCCCCCCCCCCCCCCCSCCCOP(O)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H52N5O4PS.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33;/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31);1H3/t25-;/m1./s1
Affinity DataIC50: 1.10E+5nMAssay Description:Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin io...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid