Carboxylesterase-IN-2
Carboxylesterase-IN-2 (compound 4u) is a potent inhibitor of Carboxylesterase Notum with an IC50 7 nM. Notum is a negative regulator of Wnt signaling acting through the hydrolysis of a palmitoleoylate ester, which is required for Wnt activity. Carboxylesterase-IN-2 has the potential for the research of cancer disease.
General
Type : Pyridazine, Triazol, Sulfur Compound
Chemical_Nomenclature : 6-(3,4-dimethylphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Canonical SMILES : CC1=C(C=C(C=C1)SC2=NN3C(=NNC3=O)C=C2)C
InChI : InChI=1S\/C13H12N4OS\/c1-8-3-4-10(7-9(8)2)19-12-6-5-11-14-15-13(18)17(11)16-12\/h3-7H,1-2H3,(H,15,18)
InChIKey : ZODAMEZBCMGEGI-UHFFFAOYSA-N
Other name(s) : Carboxylesterase-IN-2 || CHEMBL5077097 || EX-A8046 || BDBM50583127 || HY-142688
MW : 272.33
Formula : C13H12N4OS
CAS_number : 2764748-88-9
PubChem : 163196272
UniChem : ZODAMEZBCMGEGI-UHFFFAOYSA-N
Target
Families : Carboxylesterase-IN-2 ligand of proteins in family
Pectinacetylesterase-Notum
Protein :
human-NOTUM
References (1)
| Title : Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity - Steadman_2022_J.Med.Chem_65_562 |
| Author(s) : Steadman D , Atkinson BN , Zhao Y , Willis NJ , Frew S , Monaghan A , Patel C , Armstrong E , Costelloe K , Magno L , Bictash M , Jones EY , Fish PV , Svensson F |
| Ref : Journal of Medicinal Chemistry , 65 :562 , 2022 |
| Abstract : |
| PubMedSearch : Steadman_2022_J.Med.Chem_65_562 |
| PubMedID: 34939789 |
| Gene_locus related to this paper: human-NOTUM |