Compile Data Set for Download or QSAR
Found 12 Enz. Inhib. hit(s) with all data for entry = 50043895
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448104(CHEMBL3121804)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1
Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448105(CHEMBL3121800)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1
Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448106(CHEMBL3120505)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1
Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448107(CHEMBL3121798)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F
Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448108(CHEMBL3121694)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F
Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448109(CHEMBL3121811)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448104(CHEMBL3121804)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1
Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448105(CHEMBL3121800)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1
Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448106(CHEMBL3120505)
Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1
Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448107(CHEMBL3121798)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F
Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448108(CHEMBL3121694)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F
Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
PTC Therapeutics, Inc.

Curated by ChEMBL
LigandPNGBDBM50448109(CHEMBL3121811)
Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F
Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/m0/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of CYP2C9 in human liver microsomesMore data for this Ligand-Target Pair