BDBM50529979 CHEMBL4439229

SMILES: [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N

InChI Key: InChIKey=QWWMNIZBTUYTCH-UHFFFAOYSA-N

Data: 4 KI  6 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 10 hits for monomerid = 50529979   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (RAT)	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Metabotropic glutamate receptor (RAT)	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed ...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed ...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50529979 (CHEMBL4439229) Show SMILES [#6]-[#6]-[#8]-[#6](=O)-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]/C#Cc1cccc(c1)C#N Show InChI InChI=1S/C18H18N2O2/c1-2-22-18(21)20-11-9-15(10-12-20)5-3-6-16-7-4-8-17(13-16)14-19/h4-5,7-8,13H,2,9-12H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...				J Med Chem 62: 1246-1273 (2019) Article DOI: 10.1021/acs.jmedchem.8b01226
					More data for this Ligand-Target Pair