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Compile Data Set for Download or QSAR

Found 3591 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027793
PNG
(CHEMBL3215311)
Show SMILES CC#Cc1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50418082
PNG
(CHEMBL1743360)
Show SMILES CC#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H12/c1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-5,7-12H,1H3
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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14n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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20n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50214612
PNG
(2-(1-propynyl)phenanthrene | CHEMBL253346)
Show SMILES CC#Cc1ccc2c(ccc3ccccc23)c1
Show InChI InChI=1S/C17H12/c1-2-5-13-8-11-17-15(12-13)10-9-14-6-3-4-7-16(14)17/h3-4,6-12H,1H3
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30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113259
PNG
(CHEMBL3601433)
Show SMILES Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3
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30n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027784
PNG
(9-Ethynyl Phenanthrene | CHEMBL1908227)
Show SMILES C#Cc1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C16H10/c1-2-12-11-13-7-3-4-9-15(13)16-10-6-5-8-14(12)16/h1,3-11H
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30n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113260
PNG
(CHEMBL3601434)
Show SMILES Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3
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44n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50081468
PNG
(CHEMBL3422028)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C24H25NO3/c1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h3-14,26-27H,2,15-16,25H2,1H3/b24-23+
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56n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay


J Med Chem 58: 2623-48 (2015)


Article DOI: 10.1021/jm501218e
BindingDB Entry DOI: 10.7270/Q2TX3H32
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
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58n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50432670
PNG
(CHEMBL2347914)
Show SMILES Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Show InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2
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71n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50435005
PNG
(CHEMBL2386285)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23+
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76n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 assessed as metabolism of 3-cyano-7-ethoxycoumarin after 30 mins by fluorescence assay


J Med Chem 58: 2623-48 (2015)


Article DOI: 10.1021/jm501218e
BindingDB Entry DOI: 10.7270/Q2TX3H32
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113261
PNG
(CHEMBL3601435)
Show SMILES O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H11NO2/c20-16-11-17(12-5-2-1-3-6-12)21-18-13-7-4-10-19-15(13)9-8-14(16)18/h1-11H
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76n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50061117
PNG
(6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol |...)
Show SMILES CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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79n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1A2 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.042
BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113262
PNG
(CHEMBL3601436)
Show SMILES O=c1cc(oc2c3OCOc3ccc12)-c1ccccc1
Show InChI InChI=1S/C16H10O4/c17-12-8-14(10-4-2-1-3-5-10)20-15-11(12)6-7-13-16(15)19-9-18-13/h1-8H,9H2
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90n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113260
PNG
(CHEMBL3601434)
Show SMILES Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3
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120n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113268
PNG
(CHEMBL3601440)
Show SMILES FC(F)(F)c1cc(=O)oc2c3C=CCOc3ccc12
Show InChI InChI=1S/C13H7F3O3/c14-13(15,16)9-6-11(17)19-12-7(9)3-4-10-8(12)2-1-5-18-10/h1-4,6H,5H2
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390n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113259
PNG
(CHEMBL3601433)
Show SMILES Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3
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440n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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500n/an/an/an/an/an/an/an/a



Recordati S.p.A.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis


J Med Chem 62: 1246-1273 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01226
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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500n/an/an/an/an/an/an/an/a



Recordati S.p.A.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis


J Med Chem 62: 1246-1273 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01226
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50122758
PNG
(2-methyl-4-(pyridin-3-ylethynyl)thiazole | 3-(2-(2...)
Show SMILES Cc1nc(cs1)C#Cc1cccnc1
Show InChI InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3
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500n/an/an/an/an/an/an/an/a



Recordati S.p.A.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis


J Med Chem 62: 1246-1273 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01226
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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500n/an/an/an/an/an/an/an/a



Recordati S.p.A.

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 20 mins by LC-MS/MS analysis


J Med Chem 62: 1246-1273 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01226
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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500n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in Escherichia coli DH5alpha coexpressing human NADPH-cytochrome P450 reductase in using 7-ethoxyres...


Eur J Med Chem 135: 296-306 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.042
BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50121070
PNG
(CHEMBL3622017)
Show SMILES Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H14O3/c15-9-6-7-11-10-4-2-1-3-5-12(10)14(16)17-13(11)8-9/h6-8,15H,1-5H2
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770n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


J Med Chem 58: 7634-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00386
BindingDB Entry DOI: 10.7270/Q2474CP9
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027776
PNG
(4-Ethynyl Biphenyl | 4-Ethynyl-Biphenyl | CHEMBL37...)
Show SMILES C#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
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870n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113272
PNG
(CHEBI:82453 | CHEMBL50703)
Show SMILES Cc1cc2c(ccc3c(C)cc(=O)oc23)o1
Show InChI InChI=1S/C13H10O3/c1-7-5-12(14)16-13-9(7)3-4-11-10(13)6-8(2)15-11/h3-6H,1-2H3
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1.15E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027779
PNG
(4-Ethynyl Pyrene | CHEMBL1908231)
Show SMILES C#Cc1cc2cccc3ccc4cccc1c4c23
Show InChI InChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H
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1.20E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113265
PNG
(CHEMBL3601437)
Show SMILES O=c1cc(-c2ccccc2)c2ccc3OCC=Cc3c2o1
Show InChI InChI=1S/C18H12O3/c19-17-11-15(12-5-2-1-3-6-12)13-8-9-16-14(18(13)21-17)7-4-10-20-16/h1-9,11H,10H2
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1.29E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113273
PNG
(CHEMBL3601509)
Show SMILES Cc1cc2c(ccc3c(cc(=O)oc23)C(F)(F)F)o1
Show InChI InChI=1S/C13H7F3O3/c1-6-4-8-10(18-6)3-2-7-9(13(14,15)16)5-11(17)19-12(7)8/h2-5H,1H3
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1.35E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113267
PNG
(CHEMBL3601439)
Show SMILES Cc1cc(=O)oc2c3C=CCOc3ccc12
Show InChI InChI=1S/C13H10O3/c1-8-7-12(14)16-13-9(8)4-5-11-10(13)3-2-6-15-11/h2-5,7H,6H2,1H3
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1.51E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113266
PNG
(CHEMBL3601438)
Show SMILES Cc1c(-c2ccccc2)c2ccc3OCC=Cc3c2oc1=O
Show InChI InChI=1S/C19H14O3/c1-12-17(13-6-3-2-4-7-13)15-9-10-16-14(8-5-11-21-16)18(15)22-19(12)20/h2-10H,11H2,1H3
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1.72E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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1.94E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyresorufin O-deethylation (EROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50417192
PNG
(CHEMBL1271476)
Show SMILES CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1
Show InChI InChI=1S/C21H20ClN3O2/c1-2-15-7-5-9-17(13-15)23-21(27)24-19-11-6-12-25(20(19)26)14-16-8-3-4-10-18(16)22/h3-13H,2,14H2,1H3,(H2,23,24,27)
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2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 20: 6744-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.137
BindingDB Entry DOI: 10.7270/Q25M65Z8
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50318484
PNG
(2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)...)
Show SMILES CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
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2.69E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant CYP1A2 using 7-Ethoxyresorufin as substrate by Lineweaver-Burk plot analysis


J Med Chem 63: 12137-12155 (2020)

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


(Homo sapiens (Human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
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3.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyresorufin O-deethylation (EROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113275
PNG
(CHEMBL3601511)
Show SMILES O=c1cc(-c2ccccc2)c2ccc3OCOc3c2o1
Show InChI InChI=1S/C16H10O4/c17-14-8-12(10-4-2-1-3-5-10)11-6-7-13-16(15(11)20-14)19-9-18-13/h1-8H,9H2
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3.55E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113271
PNG
(CHEMBL3601508)
Show SMILES Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc23)o1
Show InChI InChI=1S/C19H14O3/c1-11-10-15-16(21-11)9-8-14-17(13-6-4-3-5-7-13)12(2)19(20)22-18(14)15/h3-10H,1-2H3
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3.70E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50088435
PNG
(CHEMBL3274190)
Show SMILES [Na+].CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Show InChI InChI=1S/C20H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1/b7-6-,10-9-,13-12-,16-15-;
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4.70E+3n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Drug Metab Dispos 40: 982-9 (2012)


Article DOI: 10.1124/dmd.111.044057
BindingDB Entry DOI: 10.7270/Q2MS3VGW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113269
PNG
(CHEMBL3601441)
Show SMILES Cc1cc2c(ccc3c(cc(=O)oc23)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-15-16(20-11)8-7-13-14(10-17(19)21-18(13)15)12-5-3-2-4-6-12/h2-10H,1H3
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5.02E+3n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50418081
PNG
(OLTIPRAZ)
Show SMILES Cc1c(ssc1=S)-c1cnccn1
Show InChI InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
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9.00E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyresorufin O-deethylation (EROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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1.20E+4n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Mixed type inhibition of human hepatic microsomes CYP1A2 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin...


Eur J Med Chem 135: 296-306 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.042
BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50448435
PNG
(CHEMBL3122088)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-
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1.36E+4n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Drug Metab Dispos 40: 982-9 (2012)


Article DOI: 10.1124/dmd.111.044057
BindingDB Entry DOI: 10.7270/Q2MS3VGW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50113274
PNG
(CHEMBL3601510)
Show SMILES Cc1cc(=O)oc2c1ccc1ncccc21
Show InChI InChI=1S/C13H9NO2/c1-8-7-12(15)16-13-9(8)4-5-11-10(13)3-2-6-14-11/h2-7H,1H3
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1.42E+4n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50448437
PNG
(CHEMBL3122151 | Oleate)
Show SMILES CCCCCCCC\C=C/CCCCCCCC([O-])=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9-
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PubMed
1.67E+4n/an/an/an/an/an/an/an/a



Khon Kaen University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis


Drug Metab Dispos 40: 982-9 (2012)


Article DOI: 10.1124/dmd.111.044057
BindingDB Entry DOI: 10.7270/Q2MS3VGW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50236897
PNG
(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)
Show SMILES Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Show InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
PDB
MMDB

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PubMed
2.30E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by formation of 6-hydroxywarfarin


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50242173
PNG
((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4...)
Show SMILES O[C@H]1[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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PubMed
2.54E+4n/an/an/an/an/an/an/an/a



Tripura University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of CYP1A2 in pooled human liver microsomes using varying levels of phenacetin as substrate pretreated for 5 mins followed by su...


Eur J Med Chem 131: 68-80 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.004
BindingDB Entry DOI: 10.7270/Q2R49T6V
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50240713
PNG
(CHEMBL4066318)
Show SMILES Cn1c(nc2ccc(\C=C\C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc12)C1(CCC1)NC(=O)c1ccc2c(C3CCCC3)c(-c3ncc(Br)cn3)n(C)c2c1
Show InChI InChI=1S/C40H41BrN6O9/c1-46-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(46)35-42-18-23(41)19-43-35)36(52)45-40(14-5-15-40)39-44-25-12-8-20(16-27(25)47(39)2)9-13-28(48)55-38-33(51)31(49)32(50)34(56-38)37(53)54/h8-13,16-19,21,31-34,38,49-51H,3-7,14-15H2,1-2H3,(H,45,52)(H,53,54)/b13-9+/t31-,32-,33+,34-,38+/m0/s1
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PubMed
5.46E+4n/an/an/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inactivation of CYP1A2 in human liver microsomes after 5 mins by LC-MS/MS analysis


J Med Chem 60: 8691-8705 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00510
BindingDB Entry DOI: 10.7270/Q2TT4T34
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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5.60E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by formation of 6-hydroxywarfarin


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
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