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BDBM50236947 CHEMBL4092737

SMILES: COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1

InChI Key: InChIKey=MPDPEUALCUWORP-RUDMXATFSA-N

Data: 10 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50236947   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 1.06E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence ...


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

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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UniChem

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n/an/a 5.00E+3n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using EOMCC as substrate after 10 mins by fluorescenc...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 8n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additi...


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

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


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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PC sid
UniChem

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n/an/a 1.20E+3n/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)

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


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 795n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/an/an/a 3.30E+3n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 9n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase


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

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a>2.00E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C19 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using CEC as substrate preincubated for 30 mins followed by substrate addition measured af...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a 65n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/an/an/a 8.30E+3n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamat...


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

More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/a>2.00E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using DBF as substrate after 10 mins by fluorescence ...


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

More data for this
Ligand-Target Pair