BDBM50081206 CHEMBL3421994::US10544150, Compound 21

SMILES: O=C(N1CCn2c(C1)nnc2-c1ccccn1)c1ccc(cc1)-c1cccs1

InChI Key: InChIKey=ZQPUWOPXXQYLPZ-UHFFFAOYSA-N

Data: 2 KI  1 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 = 50081206   

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
Neurokinin 3 receptor (Homo sapiens (Human))	BDBM50081206 (CHEMBL3421994 | US10544150, Compound 21) Show SMILES O=C(N1CCn2c(C1)nnc2-c1ccccn1)c1ccc(cc1)-c1cccs1 Show InChI InChI=1S/C21H17N5OS/c27-21(16-8-6-15(7-9-16)18-5-3-13-28-18)25-11-12-26-19(14-25)23-24-20(26)17-4-1-2-10-22-17/h1-10,13H,11-12,14H2	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	<500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ogeda SA US Patent					Assay Description The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro r...				US Patent US10544150 (2020) BindingDB Entry DOI: 10.7270/Q2XW4N7G
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50081206 (CHEMBL3421994 | US10544150, Compound 21) Show SMILES O=C(N1CCn2c(C1)nnc2-c1ccccn1)c1ccc(cc1)-c1cccs1 Show InChI InChI=1S/C21H17N5OS/c27-21(16-8-6-15(7-9-16)18-5-3-13-28-18)25-11-12-26-19(14-25)23-24-20(26)17-4-1-2-10-22-17/h1-10,13H,11-12,14H2	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell membranes after 90 mins by scintillation counting analysis				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50081206 (CHEMBL3421994 | US10544150, Compound 21) Show SMILES O=C(N1CCn2c(C1)nnc2-c1ccccn1)c1ccc(cc1)-c1cccs1 Show InChI InChI=1S/C21H17N5OS/c27-21(16-8-6-15(7-9-16)18-5-3-13-28-18)25-11-12-26-19(14-25)23-24-20(26)17-4-1-2-10-22-17/h1-10,13H,11-12,14H2	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	631	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ biolumines...				J Med Chem 58: 3060-82 (2015) Article DOI: 10.1021/jm5017413 BindingDB Entry DOI: 10.7270/Q2ZP47TC
					More data for this Ligand-Target Pair