BDBM50074060 CHEMBL3409869::US9242970, 127

SMILES: COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1

InChI Key: InChIKey=FHPANOIZEGWXAC-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50074060   

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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50074060 (CHEMBL3409869 | US9242970, 127) Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1 Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 re...				US Patent US9242970 (2016) BindingDB Entry DOI: 10.7270/Q2R49PK4
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50074060 (CHEMBL3409869 | US9242970, 127) Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1 Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	37
ACTELION PHARMACEUTICALS LTD. US Patent					Assay Description In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 re...				US Patent US9242970 (2016) BindingDB Entry DOI: 10.7270/Q2R49PK4
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50074060 (CHEMBL3409869 | US9242970, 127) Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1 Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3	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	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using testosterone as marker substrate				Bioorg Med Chem Lett 25: 1884-91 (2015) Article DOI: 10.1016/j.bmcl.2015.03.035 BindingDB Entry DOI: 10.7270/Q2F76F7V
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM50074060 (CHEMBL3409869 | US9242970, 127) Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1 Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Antagonist activity at human orexin 1 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay				Bioorg Med Chem Lett 25: 1884-91 (2015) Article DOI: 10.1016/j.bmcl.2015.03.035 BindingDB Entry DOI: 10.7270/Q2F76F7V
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM50074060 (CHEMBL3409869 | US9242970, 127) Show SMILES COc1cccc(OC)c1C1CCC(=O)N1Cc1ccc2oc3ccccc3c2c1 Show InChI InChI=1S/C25H23NO4/c1-28-22-8-5-9-23(29-2)25(22)19-11-13-24(27)26(19)15-16-10-12-21-18(14-16)17-6-3-4-7-20(17)30-21/h3-10,12,14,19H,11,13,15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Actelion Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced calcium mobilization by FLIPR assay				Bioorg Med Chem Lett 25: 1884-91 (2015) Article DOI: 10.1016/j.bmcl.2015.03.035 BindingDB Entry DOI: 10.7270/Q2F76F7V
					More data for this Ligand-Target Pair