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BDBM50236953 CHEMBL4068333

SMILES: Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl

InChI Key: InChIKey=QVXIQXSLFQYPHA-GQCTYLIASA-N

Data: 7 IC50

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 7 hits for monomerid = 50236953   
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))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 1.50E+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 2C19


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB
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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 1A


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 624n/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))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 2.00E+3n/an/an/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))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
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n/an/a 96n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Binding affinity towards L100I mutant HIV-1 reverse transcriptase (as per ref 10 in the article)


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

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


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB
MMDB

Reactome pathway
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PC cid
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UniChem

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PubMed
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
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50236953
PNG
(CHEMBL4068333)
Show SMILES Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.02E+4n/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