BDBM50081399 CHEMBL3422016::US10065961, Compound 19::US10683295, Compound 19::US10941151, Compound 19::US9475814, 19
SMILES: C[C@H]1N(CCn2c1nnc2-c1nc(C)cs1)C(=O)c1ccc(cc1)-c1cccs1
InChI Key: InChIKey=WZHKQWSHHGMARO-CQSZACIVSA-N
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 |
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Neurokinin 3 receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA US Patent | Assay Description NK3: 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 vit... | US Patent US10683295 (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuromedin-K receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | 6 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
Euroscreen S.A. 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 US9475814 (2016) BindingDB Entry DOI: 10.7270/Q2B8571Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neurokinin 3 receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA US Patent | Assay Description NK3: 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 vit... | US Patent US10941151 (2021) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuromedin-K receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA. US Patent | Assay Description The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound with the cells, followed by ad... | US Patent US10065961 (2018) BindingDB Entry DOI: 10.7270/Q2MW2K4R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuromedin-K receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 6.30 | 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 | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | 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 | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen SA Curated by ChEMBL | Assay Description Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system | 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 | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen SA Curated by ChEMBL | Assay Description Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system | 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 | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | 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 | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen SA Curated by ChEMBL | Assay Description Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp assay | 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 | |||||||||||||
Transcriptional regulator ERG (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA. US Patent | Assay Description The human Ether-a-go-go Related Gene (hERG) encodes the inward rectifying voltage gated potassium channel in the heart (IKr) which is involved in car... | US Patent US10065961 (2018) BindingDB Entry DOI: 10.7270/Q2MW2K4R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuromedin-K receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA. US Patent | Assay Description The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound with the cells, followed by ad... | US Patent US10065961 (2018) BindingDB Entry DOI: 10.7270/Q2MW2K4R | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Melanin-concentrating hormone receptor 2/HERG (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Ogeda SA US Patent | Assay Description hERG: The hERG inhibition study aims at quantifying the in vitro effects of compounds of the invention on the potassium-selective IKr current generat... | US Patent US10683295 (2020) | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen SA Curated by ChEMBL | Assay Description Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system | 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 | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | 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 | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen SA Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system | 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)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 7.90 | 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 | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen S.A. US Patent | Assay Description The hERG inhibition study aims at quantifying the in vitro effects of compounds of the invention on the potassium-selective IKf current generated in ... | US Patent US9475814 (2016) BindingDB Entry DOI: 10.7270/Q2B8571Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuromedin-K receptor (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | US Patent | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Euroscreen S.A. US Patent | Assay Description Changes in intracellular calcium levels are a recognized indicator of G protein-coupled receptor activity. The efficacy of compounds of the invention... | US Patent US9475814 (2016) BindingDB Entry DOI: 10.7270/Q2B8571Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50081399 (CHEMBL3422016 | US10065961, Compound 19 | US106832...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.80E+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) by luciferase reporter assay in presence of NADPH regeneration system | 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 |