BDBM50364342 CHEMBL1950081

SMILES: COc1ccc(cc1)C(C#N)c1c2c(C)n[nH]c2nc2c(C)cc(OC)cc12

InChI Key: InChIKey=YAGLFTIBFQFZJH-UHFFFAOYSA-N

Data: 1 KI  2 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 3 hits for monomerid = 50364342   

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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM50364342 (CHEMBL1950081) Show SMILES COc1ccc(cc1)C(C#N)c1c2c(C)n[nH]c2nc2c(C)cc(OC)cc12 Show InChI InChI=1S/C22H20N4O2/c1-12-9-16(28-4)10-17-20(19-13(2)25-26-22(19)24-21(12)17)18(11-23)14-5-7-15(27-3)8-6-14/h5-10,18H,1-4H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay				Bioorg Med Chem Lett 22: 1335-9 (2012) Article DOI: 10.1016/j.bmcl.2011.12.080 BindingDB Entry DOI: 10.7270/Q2RF5VGF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50364342 (CHEMBL1950081) Show SMILES COc1ccc(cc1)C(C#N)c1c2c(C)n[nH]c2nc2c(C)cc(OC)cc12 Show InChI InChI=1S/C22H20N4O2/c1-12-9-16(28-4)10-17-20(19-13(2)25-26-22(19)24-21(12)17)18(11-23)14-5-7-15(27-3)8-6-14/h5-10,18H,1-4H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Reversible inhibition of CYP3A4				Bioorg Med Chem Lett 22: 1335-9 (2012) Article DOI: 10.1016/j.bmcl.2011.12.080 BindingDB Entry DOI: 10.7270/Q2RF5VGF
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50364342 (CHEMBL1950081) Show SMILES COc1ccc(cc1)C(C#N)c1c2c(C)n[nH]c2nc2c(C)cc(OC)cc12 Show InChI InChI=1S/C22H20N4O2/c1-12-9-16(28-4)10-17-20(19-13(2)25-26-22(19)24-21(12)17)18(11-23)14-5-7-15(27-3)8-6-14/h5-10,18H,1-4H3,(H,24,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Time dependent inhibition of CYP3A4				Bioorg Med Chem Lett 22: 1335-9 (2012) Article DOI: 10.1016/j.bmcl.2011.12.080 BindingDB Entry DOI: 10.7270/Q2RF5VGF
					More data for this Ligand-Target Pair