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Compile Data Set for Download or QSAR

Found 158 hits of affinity data for UniProtKB/TrEMBL: P04798   
Target
(Institution)
LigandTarget
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 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...


Citation and Details
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


Citation and Details
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


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


Citation and Details
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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)


Citation and Details
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...


Citation and Details
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


Citation and Details
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


Citation and Details
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 Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)


Citation and Details
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...


Citation and Details
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


Citation and Details
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


Citation and Details
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...


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50134461
PNG
(2-(3-Hydroxy-4-methoxy-phenyl)-5,6,7-trimethoxy-ch...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
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630n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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660n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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750n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50025321
PNG
(2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-c...)
Show SMILES COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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>800n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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890n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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1.22E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.23E+3n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23411
PNG
(5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
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1.64E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50187658
PNG
(4',5-dihydroxy-7-methoxy flavone | 4',5-dihydroxy-...)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
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>2.34E+3n/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


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50360379
PNG
(CHEMBL1933692)
Show SMILES O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2
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5.37E+3n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.16E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.20E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.84E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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2.52E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50360380
PNG
(CHEMBL1933693)
Show SMILES O=C(O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21N3O2/c28-24(21-14-8-3-9-15-21)29-23(20-12-6-2-7-13-20)22(18-27-17-16-25-26-27)19-10-4-1-5-11-19/h1-17,22-23H,18H2/t22-,23-/m0/s1
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3.09E+4n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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3.79E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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6.06E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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6.07E+4n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.01E+5n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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1.10E+5n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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>2.00E+5n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(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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>2.00E+5n/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...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081717
PNG
(CHEMBL3422338)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H17ClO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3
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n/an/a 1.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081709
PNG
(CHEMBL3422257)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1
Show InChI InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,1-3H3
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n/an/a 4.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081710
PNG
(CHEMBL3422258)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F
Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3
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n/an/a 5.90n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081716
PNG
(CHEMBL3422337)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1
Show InChI InChI=1S/C22H17ClO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3
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n/an/a 6.40n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081712
PNG
(CHEMBL3422335)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3
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n/an/a 9.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081711
PNG
(CHEMBL3421639)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1
Show InChI InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081741
PNG
(CHEMBL3422346)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O
Show InChI InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11,23H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
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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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081875
PNG
(CHEMBL3422350)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O
Show InChI InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081721
PNG
(CHEMBL3422341)
Show SMILES COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C24H22O7/c1-26-16-7-6-13(10-20(16)29-4)19-12-15(25)14-11-21(30-5)22-17(27-2)8-9-18(28-3)23(22)24(14)31-19/h6-12H,1-5H3
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081720
PNG
(CHEMBL3422340)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C23H20O6/c1-25-14-7-5-13(6-8-14)19-12-16(24)15-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(15)29-19/h5-12H,1-4H3
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n/an/a 13n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081934
PNG
(CHEMBL3422354)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI InChI=1S/C26H24FNO8.ClH/c1-31-17-7-8-18(32-2)22-21(17)19(33-3)12-16-23(30)26(35-10-9-34-20(29)13-28)24(36-25(16)22)14-5-4-6-15(27)11-14;/h4-8,11-12H,9-10,13,28H2,1-3H3;1H
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n/an/a 14n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081718
PNG
(CHEMBL3422339)
Show SMILES COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI InChI=1S/C23H20O6/c1-25-16-8-6-5-7-13(16)19-12-15(24)14-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(14)29-19/h5-12H,1-4H3
PDB

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n/an/a 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


Citation and Details
More data for this
Ligand-Target Pair
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