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Compile Data Set for Download or QSAR

Found 4105 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A'   
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 1A


(Homo sapiens (Human))
BDBM50239593
PNG
(CHEMBL4096550)
Show SMILES CCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3
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2.40n/an/an/an/an/an/an/an/a



H�pital Saint-Fran�ois d'Assise

Curated by ChEMBL


Assay Description
Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...


J Med Chem 60: 4963-4982 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00343
BindingDB Entry DOI: 10.7270/Q2JM2CSD
More data for this
Ligand-Target Pair
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 1A


(Homo sapiens (Human))
BDBM50239591
PNG
(CHEMBL4104764)
Show SMILES CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)cc(OC)c1
Show InChI InChI=1S/C21H26N2O6S/c1-4-5-10-22-11-12-23(21(22)24)16-6-8-20(9-7-16)30(25,26)29-19-14-17(27-2)13-18(15-19)28-3/h6-9,13-15H,4-5,10-12H2,1-3H3
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4.90n/an/an/an/an/an/an/an/a



H�pital Saint-Fran�ois d'Assise

Curated by ChEMBL


Assay Description
Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...


J Med Chem 60: 4963-4982 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00343
BindingDB Entry DOI: 10.7270/Q2JM2CSD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50239592
PNG
(CHEMBL4078072)
Show SMILES CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3
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5.40n/an/an/an/an/an/an/an/a



H�pital Saint-Fran�ois d'Assise

Curated by ChEMBL


Assay Description
Inhibition of human supersomes CYP1A1-mediated 7-ethoxyresorufin conversion to fluorescent resorufin preincubated with 7-ethoxyresorufin for 5 mins f...


J Med Chem 60: 4963-4982 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00343
BindingDB Entry DOI: 10.7270/Q2JM2CSD
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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10n/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 CYP1A1 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 1A1


(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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10n/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 CYP1A1 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 1A


(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 1A


(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 1A1


(Rattus norvegicus)
BDBM50027778
PNG
(1-Ethynyl Pyrene | CHEMBL1908230)
Show SMILES C#Cc1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C18H10/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h1,3-11H
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20n/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 CYP1A1 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 1A


(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 1A


(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


(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 1A1


(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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40n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A1


(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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42n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 1A1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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45n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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45n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A


(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 1A


(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 1A


(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 1A


(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 1A


(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 1A


(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 1A1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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89n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50247221
PNG
(5-(3,4-dimethoxystyryl)benzene-1,3-diol | CHEMBL47...)
Show SMILES COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1OC
Show InChI InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+
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90n/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 1A1 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 1A1


(Rattus norvegicus)
BDBM50027782
PNG
(3-Ethynyl Phenanthrene | CHEMBL1908226)
Show SMILES C#Cc1ccc2ccc3ccccc3c2c1
Show InChI InChI=1S/C16H10/c1-2-12-7-8-14-10-9-13-5-3-4-6-15(13)16(14)11-12/h1,3-11H
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90n/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 CYP1A1 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 1A


(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 1A1


(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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110n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A


(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 1A1


(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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130n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl 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 1A


(Homo sapiens (Human))
BDBM50252422
PNG
(CHEBI:63672 | CHEMBL498917)
Show SMILES COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1
Show InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
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130n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


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 1A


(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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150n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1A1 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 1A


(Homo sapiens (Human))
BDBM50085541
PNG
((E)-3,5-dihydroxy-4'-methoxystilbene | 13E-3,5-dih...)
Show SMILES COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+
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160n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after 15 mins in...


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 1A


(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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160n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant CYP1A1 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 1A1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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210n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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220n/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 1A1 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 1A1


(Rattus norvegicus)
BDBM50027785
PNG
(2-Ethynyl Phenanthrene | CHEMBL1908225)
Show SMILES C#Cc1ccc2c(ccc3ccccc23)c1
Show InChI InChI=1S/C16H10/c1-2-12-7-10-16-14(11-12)9-8-13-5-3-4-6-15(13)16/h1,3-11H
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250n/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 CYP1A1 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 1A1


(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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270n/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 CYP1A1 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 1A1


(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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270n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A


(Homo sapiens (Human))
BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2
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280n/an/an/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Competitive inhibition of human CYP1A1 using 7-ethoxyresorufin as substrate


Bioorg Med Chem Lett 27: 5409-5414 (2017)


Article DOI: 10.1016/j.bmcl.2017.11.009
BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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300n/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 CYP1A1 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 1A1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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370n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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390n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(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 1A1


(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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430n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A


(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 1A1


(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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470n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


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 1A


(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 1A


(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
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