BDBM50112183 CHEMBL3608684::US10214533, Compound 1::US9969738, 1

SMILES: Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1

InChI Key: InChIKey=UHNVQJPBRBMNNN-UHFFFAOYSA-N

Data: 9 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 17 hits for monomerid = 50112183   

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
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Binding affinity to human recombinant NK3R by radioligand binding assay				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	140	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 compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro ra...				US Patent US10214533 (2019) BindingDB Entry DOI: 10.7270/Q21J9D35
					More data for this Ligand-Target Pair
Neuromedin-K receptor(NK3R) (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description NK-2/NK-3: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 recep...				J Med Chem 52: 1935-42 (2009) BindingDB Entry DOI: 10.7270/Q2N58PQZ
					More data for this Ligand-Target Pair
Neuromedin-K receptor(NK3R) (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description NK-2/NK-3: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 recep...				J Med Chem 52: 1935-42 (2009) BindingDB Entry DOI: 10.7270/Q2N58PQZ
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Rattus norvegicus)	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2.03E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Binding affinity to rat NK3R				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
OGEDA SA US Patent					Assay Description The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 receptor. Membra...				US Patent US10214533 (2019) BindingDB Entry DOI: 10.7270/Q21J9D35
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
OGEDA SA US Patent					Assay Description The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membra...				US Patent US10214533 (2019) BindingDB Entry DOI: 10.7270/Q21J9D35
					More data for this Ligand-Target Pair
Neurokinin 2 receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description NK-2/NK-3: The affinity of compounds of the invention for the NK-2 receptor was evaluated in CHO recombinant cells which express the human NK-2 recep...				J Med Chem 52: 1935-42 (2009) BindingDB Entry DOI: 10.7270/Q2N58PQZ
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita degli Studi di Roma La Sapienza					Assay Description NK-1: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. ...				J Med Chem 52: 1935-42 (2009) BindingDB Entry DOI: 10.7270/Q2N58PQZ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Neuromedin-K receptor (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	US Patent	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
OGEDA SA US Patent					Assay Description The determination of plasma protein binding (PPB) of a compound is enabled by equilibrium dialysis, an accepted and standard method for reliable esti...				US Patent US10214533 (2019) BindingDB Entry DOI: 10.7270/Q21J9D35
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	8.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50112183 (CHEMBL3608684 | US10214533, Compound 1 | US9969738...) Show SMILES Cc1nsc(n1)-c1nnc2CN(CCn12)C(=O)c1ccc(F)cc1 Show InChI InChI=1S/C15H13FN6OS/c1-9-17-14(24-20-9)13-19-18-12-8-21(6-7-22(12)13)15(23)10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Euroscreen SA Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				ACS Med Chem Lett 6: 736-40 (2015) BindingDB Entry DOI: 10.7270/Q2TQ639V
					More data for this Ligand-Target Pair