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BDBM50113476 CHEMBL3603923

SMILES: Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N

InChI Key: InChIKey=FQAXDSVNYVVQSE-UHFFFAOYSA-N

Data: 1 KI  8 IC50

PDB links: 1 PDB ID matches this monomer.

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 9 hits for monomerid = 50113476   
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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0.501n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a<1.58E+4n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a 0.631n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phospha...


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a<1.58E+4n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a<1.58E+4n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a<1.58E+4n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
PDB

KEGG

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n/an/a<1.58E+4n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a<3.16E+3n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50113476
PNG
(CHEMBL3603923)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a 1.26E+3n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 58: 6653-64 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00892
BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair