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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'mallya' and Initial = 'm'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.21E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 3.91E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 5.24E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499994
PNG
(CHEMBL3741545)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
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n/an/a 9.56E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 1.24E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.47E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 1.77E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 1.79E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 1.86E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 1.95E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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n/an/a 2.21E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 2.42E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50499991
PNG
(CHEMBL3742347)
Show SMILES [O-][N+](=O)c1cc(cc2[n+]([O-])c(sc12)C(=O)N1CCCCC1)C(F)(F)F
Show InChI InChI=1S/C14H12F3N3O4S/c15-14(16,17)8-6-9-11(10(7-8)20(23)24)25-13(19(9)22)12(21)18-4-2-1-3-5-18/h6-7H,1-5H2
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n/an/a 2.66E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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n/an/a>3.30E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50019654
PNG
(CHEMBL3109802)
Show SMILES COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc23)c1C
Show InChI InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50516045
PNG
(CHEMBL4473847)
Show SMILES COc1ncnc(Cn2cnc3c(cccc23)C(=O)NCCF)c1C
Show InChI InChI=1S/C17H18FN5O2/c1-11-13(20-9-21-17(11)25-2)8-23-10-22-15-12(4-3-5-14(15)23)16(24)19-7-6-18/h3-5,9-10H,6-8H2,1-2H3,(H,19,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50516044
PNG
(CHEMBL4515785)
Show SMILES COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1
Show InChI InChI=1S/C19H23FN6O2/c1-12-15(22-10-23-18(12)25(2)3)9-26-11-24-17-14(19(27)21-6-5-20)7-13(28-4)8-16(17)26/h7-8,10-11H,5-6,9H2,1-4H3,(H,21,27)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

ACS Med Chem Lett 10: 1480-1485 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00343
BindingDB Entry DOI: 10.7270/Q2T43XFK
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499992
PNG
(CHEMBL3739863)
Show SMILES [O-][N+](=O)c1cc(cc2nc(sc12)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:14|
Show InChI InChI=1S/C16H13F3N4O4S/c17-16(18,19)8-5-9-12(11(6-8)23(25)26)28-14(21-9)13-20-10(7-27-13)15(24)22-3-1-2-4-22/h5-6,10H,1-4,7H2/t10-/m0/s1
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n/an/a 5.31E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499993
PNG
(CHEMBL3742122)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(cc([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N4O4S/c1-27-7-6-21-2-4-22(5-3-21)15(24)14-20-11-8-10(16(17,18)19)9-12(23(25)26)13(11)28-14/h8-9H,2-7H2,1H3
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n/an/a 5.59E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499994
PNG
(CHEMBL3741545)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
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n/an/a 5.86E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499994
PNG
(CHEMBL3741545)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
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n/an/a 6.49E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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n/an/a 7.35E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499994
PNG
(CHEMBL3741545)
Show SMILES COCCN1CCN(CC1)C(=O)c1nc2cc(c(C)c([N+]([O-])=O)c2s1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3
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n/an/a 9.50E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50499995
PNG
(CHEMBL3739831)
Show SMILES Cc1c(cc2nc(sc2c1[N+]([O-])=O)C1=N[C@@H](CO1)C(=O)N1CCCC1)C(F)(F)F |r,t:15|
Show InChI InChI=1S/C17H15F3N4O4S/c1-8-9(17(18,19)20)6-10-13(12(8)24(26)27)29-15(22-10)14-21-11(7-28-14)16(25)23-4-2-3-5-23/h6,11H,2-5,7H2,1H3/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 by fluorescence assay

Bioorg Med Chem 23: 7694-710 (2015)


Article DOI: 10.1016/j.bmc.2015.11.017
BindingDB Entry DOI: 10.7270/Q2PR800F
More data for this
Ligand-Target Pair