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Compile Data Set for Download or QSAR

Found 101 hits of ic50 for UniProtKB: P05177   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A


(Homo sapiens)
BDBM50230576
PNG
(CHEMBL1341270)
Show SMILES Cn1c2N=C(NC(c2c(=O)n(C)c1=O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H11ClF6N4O2/c1-26-11-9(12(28)27(2)13(26)29)14(15(18,19)20,16(21,22)23)25-10(24-11)7-3-5-8(17)6-4-7/h3-6H,1-2H3,(H,24,25)
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PubMed
n/an/a 4.01E+3n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 min...


J Med Chem 60: 1611-1616 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317041
PNG
(N-[3-(4-Cyclopropyl-7H- pyrrolo[2,3-d]pyrimidine-5...)
Show SMILES Fc1ccc(F)c(c1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C4CC4)c23)c1F
Show InChI InChI=1S/C22H14F4N4O3S/c23-11-3-4-13(24)16(7-11)34(32,33)30-15-6-5-14(25)18(19(15)26)21(31)12-8-27-22-17(12)20(10-1-2-10)28-9-29-22/h3-10,30H,1-2H2,(H,27,28,29)
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n/an/a 7.50E+3n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316950
PNG
(N-[2,4-Difluoro-3-(4-methyl- 7H-pyrrolo[2,3-d]pyri...)
Show SMILES Cc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C21H13F5N4O3S/c1-10-16-13(8-27-20(16)29-9-28-10)19(31)17-14(22)6-7-15(18(17)23)30-34(32,33)12-4-2-11(3-5-12)21(24,25)26/h2-9,30H,1H3,(H,27,28,29)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316951
PNG
(Propane-1-sulfonic acid [3- (4-ethoxy-7H-pyrrolo[2...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(COC)c23)c1F
Show InChI InChI=1S/C18H18F2N4O4S/c1-3-6-29(26,27)24-12-5-4-11(19)15(16(12)20)17(25)10-7-21-18-14(10)13(8-28-2)22-9-23-18/h4-5,7,9,24H,3,6,8H2,1-2H3,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316952
PNG
(2-Methyl-propane-1-sulfonic acid [2,4-difluoro-3-(...)
Show SMILES CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
Show InChI InChI=1S/C18H18F2N4O3S/c1-9(2)7-28(26,27)24-13-5-4-12(19)15(16(13)20)17(25)11-6-21-18-14(11)10(3)22-8-23-18/h4-6,8-9,24H,7H2,1-3H3,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316953
PNG
(2-Methyl-propane-1-sulfonic acid [2,4-difluoro-3-(...)
Show SMILES COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CC(C)C)c3F)c12
Show InChI InChI=1S/C18H18F2N4O4S/c1-9(2)7-29(26,27)24-12-5-4-11(19)14(15(12)20)16(25)10-6-21-17-13(10)18(28-3)23-8-22-17/h4-6,8-9,24H,7H2,1-3H3,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316954
PNG
(N-[2,4-Difluoro-3-(4- methoxy-7H-pyrrolo[2,3- d]py...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
Show InChI InChI=1S/C23H20F2N4O4S/c1-3-4-13-5-7-14(8-6-13)34(31,32)29-17-10-9-16(24)19(20(17)25)21(30)15-11-26-22-18(15)23(33-2)28-12-27-22/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316955
PNG
(N-[3-(4-Ethoxy-7H- pyrrolo[2,3-d]pyrimidine-5- car...)
Show SMILES CCOc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C22H15F5N4O4S/c1-2-35-21-16-13(9-28-20(16)29-10-30-21)19(32)17-14(23)7-8-15(18(17)24)31-36(33,34)12-5-3-11(4-6-12)22(25,26)27/h3-10,31H,2H2,1H3,(H,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316956
PNG
(N-[2,4-Difluoro-3-(4-methyl- 7H-pyrrolo[2,3-d]pyri...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
Show InChI InChI=1S/C23H20F2N4O3S/c1-3-4-14-5-7-15(8-6-14)33(31,32)29-18-10-9-17(24)20(21(18)25)22(30)16-11-26-23-19(16)13(2)27-12-28-23/h5-12,29H,3-4H2,1-2H3,(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316957
PNG
(N-[2,4-Difluoro-3-(4- methoxy-7H-pyrrolo[2,3- d]py...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OC)c23)c1F
Show InChI InChI=1S/C22H18F2N4O4S/c1-3-12-4-6-13(7-5-12)33(30,31)28-16-9-8-15(23)18(19(16)24)20(29)14-10-25-21-17(14)22(32-2)27-11-26-21/h4-11,28H,3H2,1-2H3,(H,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316958
PNG
(N-[2,4-Difluoro-3-(4-methyl- 7H-pyrrolo[2,3-d]pyri...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
Show InChI InChI=1S/C23H20F2N4O3S/c1-12(2)14-4-6-15(7-5-14)33(31,32)29-18-9-8-17(24)20(21(18)25)22(30)16-10-26-23-19(16)13(3)27-11-28-23/h4-12,29H,1-3H3,(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316959
PNG
(N-[2,4-Difluoro-3-(4- methoxy-7H-pyrrolo[2,3- d]py...)
Show SMILES COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(C)C)c3F)c12
Show InChI InChI=1S/C23H20F2N4O4S/c1-12(2)13-4-6-14(7-5-13)34(31,32)29-17-9-8-16(24)19(20(17)25)21(30)15-10-26-22-18(15)23(33-3)28-11-27-22/h4-12,29H,1-3H3,(H,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316960
PNG
(N-[3-(4-Cyclopropylamino- 7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NC3CC3)c12
Show InChI InChI=1S/C23H16F5N5O3S/c24-15-7-8-16(33-37(35,36)13-5-1-11(2-6-13)23(26,27)28)19(25)18(15)20(34)14-9-29-21-17(14)22(31-10-30-21)32-12-3-4-12/h1-2,5-10,12,33H,3-4H2,(H2,29,30,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316961
PNG
(N-[2,4-Difluoro-3-(4- hydroxy-7H-pyrrolo[2,3- d]py...)
Show SMILES Oc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C20H11F5N4O4S/c21-12-5-6-13(29-34(32,33)10-3-1-9(2-4-10)20(23,24)25)16(22)15(12)17(30)11-7-26-18-14(11)19(31)28-8-27-18/h1-8,29H,(H2,26,27,28,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316962
PNG
(N-{2,4-Difluoro-3-[4- (tetrahydro-pyran-4- ylamino...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NC3CCOCC3)c12
Show InChI InChI=1S/C25H20F5N5O4S/c26-17-5-6-18(35-40(37,38)15-3-1-13(2-4-15)25(28,29)30)21(27)20(17)22(36)16-11-31-23-19(16)24(33-12-32-23)34-14-7-9-39-10-8-14/h1-6,11-12,14,35H,7-10H2,(H2,31,32,33,34)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316963
PNG
(Propane-1-sulfonic acid [2,4- difluoro-3-(4-isobut...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(CC(C)C)c23)c1F
Show InChI InChI=1S/C20H22F2N4O3S/c1-4-7-30(28,29)26-14-6-5-13(21)17(18(14)22)19(27)12-9-23-20-16(12)15(8-11(2)3)24-10-25-20/h5-6,9-11,26H,4,7-8H2,1-3H3,(H,23,24,25)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316964
PNG
(N-[2,4-Difluoro-3-(4- isobutyl-7H-pyrrolo[2,3- d]p...)
Show SMILES CC(C)Cc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C24H19F5N4O3S/c1-12(2)9-18-19-15(10-30-23(19)32-11-31-18)22(34)20-16(25)7-8-17(21(20)26)33-37(35,36)14-5-3-13(4-6-14)24(27,28)29/h3-8,10-12,33H,9H2,1-2H3,(H,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316965
PNG
(N-[3-(4-Chloro-7H- pyrrolo[2,3-d]pyrimidine-5- car...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(Cl)c12
Show InChI InChI=1S/C20H10ClF5N4O3S/c21-18-14-11(7-27-19(14)29-8-28-18)17(31)15-12(22)5-6-13(16(15)23)30-34(32,33)10-3-1-9(2-4-10)20(24,25)26/h1-8,30H,(H,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316969
PNG
(N-[2,4-Difluoro-3-(4- isobutylamino-7H- pyrrolo[2,...)
Show SMILES CC(C)CNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C24H20F5N5O3S/c1-12(2)9-30-22-18-15(10-31-23(18)33-11-32-22)21(35)19-16(25)7-8-17(20(19)26)34-38(36,37)14-5-3-13(4-6-14)24(27,28)29/h3-8,10-12,34H,9H2,1-2H3,(H2,30,31,32,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316973
PNG
(N-[3-(4-Ethylamino-7H- pyrrolo[2,3-d]pyrimidine-5-...)
Show SMILES CCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C22H16F5N5O3S/c1-2-28-20-16-13(9-29-21(16)31-10-30-20)19(33)17-14(23)7-8-15(18(17)24)32-36(34,35)12-5-3-11(4-6-12)22(25,26)27/h3-10,32H,2H2,1H3,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316974
PNG
(N-[2,4-Difluoro-3-(4- methoxy-7H-pyrrolo[2,3- d]py...)
Show SMILES COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c3F)c12
Show InChI InChI=1S/C22H18F2N4O4S/c1-11-6-12(2)8-13(7-11)33(30,31)28-16-5-4-15(23)18(19(16)24)20(29)14-9-25-21-17(14)22(32-3)27-10-26-21/h4-10,28H,1-3H3,(H,25,26,27)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316975
PNG
(N-[2,4-Difluoro-3-(4- methylamino-7H-pyrrolo[2,3- ...)
Show SMILES CNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C21H14F5N5O3S/c1-27-19-15-12(8-28-20(15)30-9-29-19)18(32)16-13(22)6-7-14(17(16)23)31-35(33,34)11-4-2-10(3-5-11)21(24,25)26/h2-9,31H,1H3,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316976
PNG
(N-[2,4-Difluoro-3-(4-methyl- 7H-pyrrolo[2,3-d]pyri...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(C)c23)c1F
Show InChI InChI=1S/C22H18F2N4O3S/c1-11-6-12(2)8-14(7-11)32(30,31)28-17-5-4-16(23)19(20(17)24)21(29)15-9-25-22-18(15)13(3)26-10-27-22/h4-10,28H,1-3H3,(H,25,26,27)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316977
PNG
(N-[2,4-Difluoro-3-(4- isobutoxy-7H-pyrrolo[2,3- d]...)
Show SMILES CC(C)COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C24H19F5N4O4S/c1-12(2)10-37-23-18-15(9-30-22(18)31-11-32-23)21(34)19-16(25)7-8-17(20(19)26)33-38(35,36)14-5-3-13(4-6-14)24(27,28)29/h3-9,11-12,33H,10H2,1-2H3,(H,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316978
PNG
(N-[2,4-Difluoro-3-(4- isopropyl-7H-pyrrolo[2,3- d]...)
Show SMILES CC(C)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C23H17F5N4O3S/c1-11(2)20-17-14(9-29-22(17)31-10-30-20)21(33)18-15(24)7-8-16(19(18)25)32-36(34,35)13-5-3-12(4-6-13)23(26,27)28/h3-11,32H,1-2H3,(H,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316979
PNG
(N-[2,4-Difluoro-3-(4- hydroxy-7H-pyrrolo[2,3- d]py...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(O)c23)c1F
Show InChI InChI=1S/C22H18F2N4O4S/c1-2-3-12-4-6-13(7-5-12)33(31,32)28-16-9-8-15(23)18(19(16)24)20(29)14-10-25-21-17(14)22(30)27-11-26-21/h4-11,28H,2-3H2,1H3,(H2,25,26,27,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316980
PNG
(N-[3-(4-Amino-7H- pyrrolo[2,3-d]pyrimidine-5- carb...)
Show SMILES Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C20H12F5N5O3S/c21-12-5-6-13(30-34(32,33)10-3-1-9(2-4-10)20(23,24)25)16(22)15(12)17(31)11-7-27-19-14(11)18(26)28-8-29-19/h1-8,30H,(H3,26,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316981
PNG
(N-[2,4-Difluoro-3-(4- propylamino-7H-pyrrolo[2,3- ...)
Show SMILES CCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C23H18F5N5O3S/c1-2-9-29-21-17-14(10-30-22(17)32-11-31-21)20(34)18-15(24)7-8-16(19(18)25)33-37(35,36)13-5-3-12(4-6-13)23(26,27)28/h3-8,10-11,33H,2,9H2,1H3,(H2,29,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316982
PNG
(Propane-1-sulfonic acid [3- (4-chloro-7H-pyrrolo[2...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Cl)c23)c1F
Show InChI InChI=1S/C16H13ClF2N4O3S/c1-2-5-27(25,26)23-10-4-3-9(18)12(13(10)19)14(24)8-6-20-16-11(8)15(17)21-7-22-16/h3-4,6-7,23H,2,5H2,1H3,(H,20,21,22)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316983
PNG
(N-[3-(4-Chloro-7H- pyrrolo[2,3-d]pyrimidine-5- car...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Cl)c23)c1F
Show InChI InChI=1S/C22H17ClF2N4O3S/c1-2-3-12-4-6-13(7-5-12)33(31,32)29-16-9-8-15(24)18(19(16)25)20(30)14-10-26-22-17(14)21(23)27-11-28-22/h4-11,29H,2-3H2,1H3,(H,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316984
PNG
(N-[3-(4-Cyclopentylamino- 7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NC3CCCC3)c12
Show InChI InChI=1S/C25H20F5N5O3S/c26-17-9-10-18(35-39(37,38)15-7-5-13(6-8-15)25(28,29)30)21(27)20(17)22(36)16-11-31-23-19(16)24(33-12-32-23)34-14-3-1-2-4-14/h5-12,14,35H,1-4H2,(H2,31,32,33,34)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316986
PNG
(N-[2,4-Difluoro-3-(4- phenylamino-7H-pyrrolo[2,3- ...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(Nc3ccccc3)c12
Show InChI InChI=1S/C26H16F5N5O3S/c27-18-10-11-19(36-40(38,39)16-8-6-14(7-9-16)26(29,30)31)22(28)21(18)23(37)17-12-32-24-20(17)25(34-13-33-24)35-15-4-2-1-3-5-15/h1-13,36H,(H2,32,33,34,35)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316987
PNG
(N-[3-(4-Ethoxy-7H- pyrrolo[2,3-d]pyrimidine-5- car...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(OCC)c23)c1F
Show InChI InChI=1S/C24H22F2N4O4S/c1-3-5-14-6-8-15(9-7-14)35(32,33)30-18-11-10-17(25)20(21(18)26)22(31)16-12-27-23-19(16)24(34-4-2)29-13-28-23/h6-13,30H,3-5H2,1-2H3,(H,27,28,29)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316988
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C23H18F5N5O3S/c1-11(2)32-22-17-14(9-29-21(17)30-10-31-22)20(34)18-15(24)7-8-16(19(18)25)33-37(35,36)13-5-3-12(4-6-13)23(26,27)28/h3-11,33H,1-2H3,(H2,29,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316989
PNG
(N-[3-(4-Cyclopropylamino- 7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CC4)c23)c1F
Show InChI InChI=1S/C25H23F2N5O3S/c1-2-3-14-4-8-16(9-5-14)36(34,35)32-19-11-10-18(26)21(22(19)27)23(33)17-12-28-24-20(17)25(30-13-29-24)31-15-6-7-15/h4-5,8-13,15,32H,2-3,6-7H2,1H3,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316990
PNG
(Propane-1-sulfonic acid [3- (4-cyclopropylamino-7H...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CC4)c23)c1F
Show InChI InChI=1S/C19H19F2N5O3S/c1-2-7-30(28,29)26-13-6-5-12(20)15(16(13)21)17(27)11-8-22-18-14(11)19(24-9-23-18)25-10-3-4-10/h5-6,8-10,26H,2-4,7H2,1H3,(H2,22,23,24,25)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316991
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC(C)C)c23)c1F
Show InChI InChI=1S/C24H23F2N5O3S/c1-4-14-5-7-15(8-6-14)35(33,34)31-18-10-9-17(25)20(21(18)26)22(32)16-11-27-23-19(16)24(29-12-28-23)30-13(2)3/h5-13,31H,4H2,1-3H3,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316992
PNG
(N-{2,4-Difluoro-3-[4-(2- hydroxy-ethylamino)-7H- p...)
Show SMILES OCCNc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C22H16F5N5O4S/c23-14-5-6-15(32-37(35,36)12-3-1-11(2-4-12)22(25,26)27)18(24)17(14)19(34)13-9-29-21-16(13)20(28-7-8-33)30-10-31-21/h1-6,9-10,32-33H,7-8H2,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316993
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(C)C)c3F)c12
Show InChI InChI=1S/C25H25F2N5O3S/c1-13(2)15-5-7-16(8-6-15)36(34,35)32-19-10-9-18(26)21(22(19)27)23(33)17-11-28-24-20(17)25(30-12-29-24)31-14(3)4/h5-14,32H,1-4H3,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316994
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CC(C)Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(C)cc(C)c4)c3F)c12
Show InChI InChI=1S/C24H23F2N5O3S/c1-12(2)30-24-19-16(10-27-23(19)28-11-29-24)22(32)20-17(25)5-6-18(21(20)26)31-35(33,34)15-8-13(3)7-14(4)9-15/h5-12,31H,1-4H3,(H2,27,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316995
PNG
(N-[2,4-Difluoro-3-[4- (tetrahydro-pyran-4- ylamino...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCOCC4)c23)c1F
Show InChI InChI=1S/C27H27F2N5O4S/c1-2-3-16-4-6-18(7-5-16)39(36,37)34-21-9-8-20(28)23(24(21)29)25(35)19-14-30-26-22(19)27(32-15-31-26)33-17-10-12-38-13-11-17/h4-9,14-15,17,34H,2-3,10-13H2,1H3,(H2,30,31,32,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316996
PNG
(Propane-1-sulfonic acid {2,4- difluoro-3-[4-(tetra...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC4CCOCC4)c23)c1F
Show InChI InChI=1S/C21H23F2N5O4S/c1-2-9-33(30,31)28-15-4-3-14(22)17(18(15)23)19(29)13-10-24-20-16(13)21(26-11-25-20)27-12-5-7-32-8-6-12/h3-4,10-12,28H,2,5-9H2,1H3,(H2,24,25,26,27)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316997
PNG
(Propane-1-sulfonic acid [2,4- difluoro-3-(4-phenyl...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccccc4)c23)c1F
Show InChI InChI=1S/C22H19F2N5O3S/c1-2-10-33(31,32)29-16-9-8-15(23)18(19(16)24)20(30)14-11-25-21-17(14)22(27-12-26-21)28-13-6-4-3-5-7-13/h3-9,11-12,29H,2,10H2,1H3,(H2,25,26,27,28)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316998
PNG
(N-[3-(4-Dimethylamino-7H- pyrrolo[2,3-d]pyrimidine...)
Show SMILES CN(C)c1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccc(cc4)C(F)(F)F)c3F)c12
Show InChI InChI=1S/C22H16F5N5O3S/c1-32(2)21-16-13(9-28-20(16)29-10-30-21)19(33)17-14(23)7-8-15(18(17)24)31-36(34,35)12-5-3-11(4-6-12)22(25,26)27/h3-10,31H,1-2H3,(H,28,29,30)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM316999
PNG
(N-{2,4-Difluoro-3-[4- (oxetan-3-ylamino)-7H- pyrro...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NC3COC3)c12
Show InChI InChI=1S/C23H16F5N5O4S/c24-15-5-6-16(33-38(35,36)13-3-1-11(2-4-13)23(26,27)28)19(25)18(15)20(34)14-7-29-21-17(14)22(31-10-30-21)32-12-8-37-9-12/h1-7,10,12,33H,8-9H2,(H2,29,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317000
PNG
(Propane-1-sulfonic acid [2,4- difluoro-3-(4- isopr...)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC(C)C)c23)c1F
Show InChI InChI=1S/C19H21F2N5O3S/c1-4-7-30(28,29)26-13-6-5-12(20)15(16(13)21)17(27)11-8-22-18-14(11)19(24-9-23-18)25-10(2)3/h5-6,8-10,26H,4,7H2,1-3H3,(H2,22,23,24,25)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317001
PNG
(N-{3-[4-(Cyclopropylmethyl- amino)-7H-pyrrolo[2,3-...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NCC3CC3)c12
Show InChI InChI=1S/C24H18F5N5O3S/c25-16-7-8-17(34-38(36,37)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(35)15-10-31-23-18(15)22(32-11-33-23)30-9-12-1-2-12/h3-8,10-12,34H,1-2,9H2,(H2,30,31,32,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317002
PNG
(N-[3-(4- Cyclopropylmethoxy-7H- pyrrolo[2,3-d]pyri...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(OCC3CC3)c12
Show InChI InChI=1S/C24H17F5N4O4S/c25-16-7-8-17(33-38(35,36)14-5-3-13(4-6-14)24(27,28)29)20(26)19(16)21(34)15-9-30-22-18(15)23(32-11-31-22)37-10-12-1-2-12/h3-9,11-12,33H,1-2,10H2,(H,30,31,32)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317003
PNG
(N-{2,4-Difluoro-3-[4- (tetrahydro-furan-3-ylamino)...)
Show SMILES Fc1ccc(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c(F)c1C(=O)c1c[nH]c2ncnc(NC3CCOC3)c12
Show InChI InChI=1S/C24H18F5N5O4S/c25-16-5-6-17(34-39(36,37)14-3-1-12(2-4-14)24(27,28)29)20(26)19(16)21(35)15-9-30-22-18(15)23(32-11-31-22)33-13-7-8-38-10-13/h1-6,9,11,13,34H,7-8,10H2,(H2,30,31,32,33)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens)
BDBM317004
PNG
(N-[2,4-Difluoro-3-(4- isopropylamino-7H- pyrrolo[2...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NC(C)C)c23)c1F
Show InChI InChI=1S/C25H25F2N5O3S/c1-4-5-15-6-8-16(9-7-15)36(34,35)32-19-11-10-18(26)21(22(19)27)23(33)17-12-28-24-20(17)25(30-13-29-24)31-14(2)3/h6-14,32H,4-5H2,1-3H3,(H2,28,29,30,31)
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Plexxikon Inc.

US Patent


Assay Description
The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, whe...


US Patent US9617267 (2017)

More data for this
Ligand-Target Pair
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