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Compile Data Set for Download or QSAR

Found 602 hits of ic50 data for polymerid = 50007305   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 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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n/an/a 6n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase in using 7-ethoxyresorufin as substrate in ...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 12n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in supersomes (unknown origin)


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50452363
PNG
(CHEMBL4212722)
Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C15H13NO2/c1-18-14-4-2-3-12(11-14)5-6-15(17)13-7-9-16-10-8-13/h2-11H,1H3/b6-5+
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n/an/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM50452363
PNG
(CHEMBL4212722)
Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C15H13NO2/c1-18-14-4-2-3-12(11-14)5-6-15(17)13-7-9-16-10-8-13/h2-11H,1H3/b6-5+
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n/an/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM50452356
PNG
(CHEMBL4214111)
Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C16H15NO3/c1-19-14-9-12(10-15(11-14)20-2)3-4-16(18)13-5-7-17-8-6-13/h3-11H,1-2H3/b4-3+
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n/an/a 28n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM50452356
PNG
(CHEMBL4214111)
Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C16H15NO3/c1-19-14-9-12(10-15(11-14)20-2)3-4-16(18)13-5-7-17-8-6-13/h3-11H,1-2H3/b4-3+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM42528
PNG
((E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-o...)
Show SMILES O=C(\C=C\c1cccc2ccccc12)c1ccncc1
Show InChI InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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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n/an/a 30n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
In vitro inhibition of TNF-alpha converting enzyme.


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 30n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in yeast microsomal membranes by fluorescence assay


Bioorg Med Chem Lett 27: 5400-5403 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 30n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay


Bioorg Med Chem Lett 27: 3683-3687 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 30n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 30n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumari...


Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50452362
PNG
(CHEMBL4209004)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccncc1
Show InChI InChI=1S/C15H13NO2/c1-18-15-5-3-2-4-13(15)6-7-14(17)12-8-10-16-11-9-12/h2-11H,1H3/b7-6+
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n/an/a 32n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM50452362
PNG
(CHEMBL4209004)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccncc1
Show InChI InChI=1S/C15H13NO2/c1-18-15-5-3-2-4-13(15)6-7-14(17)12-8-10-16-11-9-12/h2-11H,1H3/b7-6+
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n/an/a 32n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM42528
PNG
((E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-o...)
Show SMILES O=C(\C=C\c1cccc2ccccc12)c1ccncc1
Show InChI InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+
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n/an/a 35n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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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n/an/a 50n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM107244
PNG
(US8598345, 200 | US8598345, Table 1-30/2-4)
Show SMILES Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
Show InChI InChI=1S/C14H11N5O2S/c1-9-7-22-14(18-9)19-13(20)12-4-10(2-3-17-12)21-11-5-15-8-16-6-11/h2-8H,1H3,(H,18,19,20)
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Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM50442525
PNG
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)
Show SMILES Cc1csc(NC(=O)c2cc(F)cc(Oc3cncnc3)c2)n1
Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21)
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Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM50462745
PNG
(CHEMBL4250214)
Show SMILES Cc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12
Show InChI InChI=1S/C15H14N6/c1-9-11-6-5-10(8-13(11)21(2)20-9)17-15-14-12(18-19-15)4-3-7-16-14/h3-8H,1-2H3,(H2,17,18,19)
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Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


Bioorg Med Chem Lett 28: 2641-2646 (2018)

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


(Homo sapiens (Human))
BDBM50257041
PNG
(CHEMBL4077672)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1cccc(F)n1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-5-12(25-13-6-11(18)8-20-9-13)7-14(21-10)17(24)23-16-4-2-3-15(19)22-16/h2-9H,1H3,(H,22,23,24)
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Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM50257079
PNG
(CHEMBL4100830)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-12(19)8-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)7-21-16/h2-9H,1H3,(H,21,23,24)
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Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM186216
PNG
(US9163015, 2)
Show SMILES Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
Show InChI InChI=1S/C12H8ClFN4/c13-8-6-7(3-4-9(8)14)16-12-11-10(17-18-12)2-1-5-15-11/h1-6H,(H2,16,17,18)
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Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


Bioorg Med Chem Lett 28: 2641-2646 (2018)

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


(Homo sapiens (Human))
BDBM50452355
PNG
(CHEMBL2237710)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-7-5-13(16(21-2)17(15)22-3)4-6-14(19)12-8-10-18-11-9-12/h4-11H,1-3H3/b6-4+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM50462741
PNG
(CHEMBL4239399)
Show SMILES Cn1ncc2ccc(Nc3n[nH]c4cccnc34)cc12
Show InChI InChI=1S/C14H12N6/c1-20-12-7-10(5-4-9(12)8-16-20)17-14-13-11(18-19-14)3-2-6-15-13/h2-8H,1H3,(H2,17,18,19)
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Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


Bioorg Med Chem Lett 28: 2641-2646 (2018)

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


(Homo sapiens (Human))
BDBM50452360
PNG
(CHEMBL4202990)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)cc1OC
Show InChI InChI=1S/C16H15NO3/c1-19-15-6-4-12(11-16(15)20-2)3-5-14(18)13-7-9-17-10-8-13/h3-11H,1-2H3/b5-3+
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n/an/a 120n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM50452360
PNG
(CHEMBL4202990)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)cc1OC
Show InChI InChI=1S/C16H15NO3/c1-19-15-6-4-12(11-16(15)20-2)3-5-14(18)13-7-9-17-10-8-13/h3-11H,1-2H3/b5-3+
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n/an/a 120n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM50236954
PNG
(CHEMBL4084977)
Show SMILES Brc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 162n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236952
PNG
(CHEMBL2237709)
Show SMILES COc1ccc(\C=C\C(=O)c2cccnc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
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n/an/a 168n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50278193
PNG
(3-(pyridin-3-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-...)
Show SMILES COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-9-7-13(16(21-2)17(15)22-3)14(19)8-6-12-5-4-10-18-11-12/h4-11H,1-3H3/b8-6+
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n/an/a 176n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50366379
PNG
(CHEMBL4165249)
Show SMILES Cl.Cl.CCCc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C13H16N2S.2ClH/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13;;/h4-7,9H,2-3,8,14H2,1H3;2*1H
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n/an/a 190n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...


J Med Chem 61: 7065-7086 (2018)

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


(Homo sapiens (Human))
BDBM50257080
PNG
(CHEMBL4096818)
Show SMILES Cc1cc(Oc2cncc(Cl)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12ClFN4O2/c1-10-4-13(25-14-5-11(18)7-20-9-14)6-15(22-10)17(24)23-16-3-2-12(19)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 200n/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 200n/an/an/an/an/an/a



Vanderbilt University Institute of Imaging Science

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using tacrine as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by...


J Med Chem 60: 5072-5085 (2017)

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


(Homo sapiens (Human))
BDBM50257058
PNG
(CHEMBL2386849)
Show SMILES Cc1cc(Oc2cncc(F)c2)cc(n1)C(=O)Nc1ccc(F)cn1
Show InChI InChI=1S/C17H12F2N4O2/c1-10-4-13(25-14-5-12(19)7-20-9-14)6-15(22-10)17(24)23-16-3-2-11(18)8-21-16/h2-9H,1H3,(H,21,23,24)
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n/an/a 200n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


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


Bioorg Med Chem Lett 27: 4858-4866 (2017)

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


(Homo sapiens (Human))
BDBM50366399
PNG
(CHEMBL4168669)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2OS.2ClH/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13;;/h1-7,9H,8,15H2;2*1H
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n/an/a 200n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...


J Med Chem 61: 7065-7086 (2018)

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


(Homo sapiens (Human))
BDBM50452355
PNG
(CHEMBL2237710)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-7-5-13(16(21-2)17(15)22-3)4-6-14(19)12-8-10-18-11-9-12/h4-11H,1-3H3/b6-4+
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n/an/a 200n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM50252408
PNG
(CHEMBL4075813)
Show SMILES N#C[Se]Cc1cccc(C[Se]C#N)c1
Show InChI InChI=1S/C10H8N2Se2/c11-7-13-5-9-2-1-3-10(4-9)6-14-8-12/h1-4H,5-6H2
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n/an/a 200n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as subst...


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

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


(Homo sapiens (Human))
BDBM50252421
PNG
(CHEMBL113478)
Show SMILES N#C[Se]Cc1ccc(C[Se]C#N)cc1
Show InChI InChI=1S/C10H8N2Se2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
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n/an/a 200n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as subst...


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

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


(Homo sapiens (Human))
BDBM50252407
PNG
(CHEMBL4099741)
Show SMILES N#C[Se]Cc1ccccc1C[Se]C#N
Show InChI InChI=1S/C10H8N2Se2/c11-7-13-5-9-3-1-2-4-10(9)6-14-8-12/h1-4H,5-6H2
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Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as subst...


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

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


(Homo sapiens (Human))
BDBM50252406
PNG
(BENZYLSELENOCYANATE | Benzylselenocyanate)
Show SMILES N#C[Se]Cc1ccccc1
Show InChI InChI=1S/C8H7NSe/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
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n/an/a 200n/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as subst...


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

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


(Homo sapiens (Human))
BDBM50237132
PNG
(CHEMBL4071959)
Show SMILES O=C(\C=C\c1cccnc1)c1cccc2ccccc12
Show InChI InChI=1S/C18H13NO/c20-18(11-10-14-5-4-12-19-13-14)17-9-3-7-15-6-1-2-8-16(15)17/h1-13H/b11-10+
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n/an/a 214n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237133
PNG
(CHEMBL4072091)
Show SMILES COc1ccccc1\C=C\C(=O)c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-15-7-3-2-5-12(15)8-9-14(17)13-6-4-10-16-11-13/h2-11H,1H3/b9-8+
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n/an/a 220n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236945
PNG
(CHEMBL4065284)
Show SMILES Clc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10ClNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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n/an/a 238n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM199201
PNG
(6-Chloro-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydro...)
Show SMILES Clc1ccc2c(NCc3ccccn3)c3CCCCc3nc2c1
Show InChI InChI=1S/C19H18ClN3/c20-13-8-9-16-18(11-13)23-17-7-2-1-6-15(17)19(16)22-12-14-5-3-4-10-21-14/h3-5,8-11H,1-2,6-7,12H2,(H,22,23)
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n/an/a 240n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes


Bioorg Med Chem Lett 27: 2443-2449 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.006
BindingDB Entry DOI: 10.7270/Q2WQ05X3
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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n/an/a 250n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...


Bioorg Med Chem 26: 3242-3253 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50236951
PNG
(CHEMBL4063471)
Show SMILES COc1ccc(\C=C\C(=O)c2cccnc2)cc1OC
Show InChI InChI=1S/C16H15NO3/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13/h3-11H,1-2H3/b7-5+
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n/an/a 258n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence ...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50366435
PNG
(CHEMBL4161400)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2O2.2ClH/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13;;/h1-7,9H,8,15H2;2*1H
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n/an/a 260n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...


J Med Chem 61: 7065-7086 (2018)

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


(Homo sapiens (Human))
BDBM50366411
PNG
(CHEMBL4160749)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccoc1
Show InChI InChI=1S/C14H12N2OS.2ClH/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10;;/h1-6,8-9H,7,15H2;2*1H
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n/an/a 270n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...


J Med Chem 61: 7065-7086 (2018)

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


(Homo sapiens (Human))
BDBM50462763
PNG
(CHEMBL4242079)
Show SMILES C1CC1c1n[nH]c2cc(Nc3n[nH]c4cccnc34)ccc12
Show InChI InChI=1S/C16H14N6/c1-2-12-15(17-7-1)16(22-19-12)18-10-5-6-11-13(8-10)20-21-14(11)9-3-4-9/h1-2,5-9H,3-4H2,(H,20,21)(H2,18,19,22)
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n/an/a 280n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes


Bioorg Med Chem Lett 28: 2641-2646 (2018)

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


(Homo sapiens (Human))
BDBM50366394
PNG
(CHEMBL4159065)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccccc1
Show InChI InChI=1S/C16H14N2O.2ClH/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12;;/h1-9,11H,10,17H2;2*1H
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n/an/a 290n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating syste...


J Med Chem 61: 7065-7086 (2018)

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


(Homo sapiens (Human))
BDBM50457518
PNG
(CHEMBL4205817)
Show SMILES Cc1csc(NC(=O)c2cc(cc3cccnc23)C(F)(F)c2cncnc2)n1
Show InChI InChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27)
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n/an/a 300n/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC/MS/MS analysis


Bioorg Med Chem Lett 28: 1679-1685 (2018)

More data for this
Ligand-Target Pair
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