BDBM50529987 CHEMBL4448788

SMILES: Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1

InChI Key: InChIKey=BBLONYQGHILASQ-OMCISZLKSA-N

Data: 2 KI  8 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 = 50529987   

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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.90	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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.90	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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	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
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobiliz...				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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90E+3	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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	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
Metabotropic glutamate receptor 5 (Homo sapiens (Human))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Recordati S.p.A. Curated by ChEMBL					Assay Description Negative allosteric modulation of human mGlu5 receptor expressed in CHO-TREx cell membranes assessed as reduction in quisqualate-induced Ca2+ mobiliz...				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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	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	1.29E+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))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.90E+3	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 3A4 (Homo sapiens (Human))	BDBM50529987 (CHEMBL4448788) Show SMILES Cc1cccc(n1)C#C\C=C1/CCN(C1)C(=O)c1cccc(Cl)c1 Show InChI InChI=1S/C20H17ClN2O/c1-15-5-2-9-19(22-15)10-3-6-16-11-12-23(14-16)20(24)17-7-4-8-18(21)13-17/h2,4-9,13H,11-12,14H2,1H3/b16-6+	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	1.29E+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