SCHEMBL21776992

Inhibitor of Notum derived from compound 26 Lead series 1. IC50 0.0018 microM IC50 18 +/- 3 nM

General

Type : Trifluoro, Oxadiazolone, Oxadiazol

Chemical_Nomenclature : 5-[4-chloro-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

Canonical SMILES : C1=CC(=C(C=C1C2=NNC(=O)O2)C(F)(F)F)Cl

InChI : InChI=1S\/C9H4ClF3N2O2\/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7\/h1-3H,(H,15,16)

InChIKey : SBBOPUCCCOEMDA-UHFFFAOYSA-N

Other name(s) : 5-(4-Chloro-3-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one  ||  ARUK3000263  ||  Compound23dd  ||  Compound 7a  ||  7a  ||  QR2


MW : 264.59

Formula : C9H4ClF3N2O2

CAS_number :

PubChem : 146425072

UniChem : SBBOPUCCCOEMDA-UHFFFAOYSA-N

Target

Families : SCHEMBL21776992 ligand of proteins in family
Pectinacetylesterase-Notum

Structure :
6ZVL

Protein :
human-NOTUM

References (2)

Title : Structural Analysis and Development of Notum Fragment Screening Hits - Zhao_2022_ACS.Chem.Neurosci_13_2060
Author(s) : Zhao Y , Mahy W , Willis NJ , Woodward HL , Steadman D , Bayle ED , Atkinson BN , Sipthorp J , Vecchia L , Ruza RR , Harlos K , Jeganathan F , Constantinou S , Costa A , Kjaer S , Bictash M , Salinas PC , Whiting P , Vincent JP , Fish PV , Jones EY
Ref : ACS Chem Neurosci , 13 :2060 , 2022
Abstract :
PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060
PubMedID: 35731924
Gene_locus related to this paper: human-NOTUM

Title : 5-Phenyl-1,3,4-oxadiazol-2(3H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit - Mahy_2020_J.Med.Chem_63_12942
Author(s) : Mahy W , Willis NJ , Zhao Y , Woodward HL , Svensson F , Sipthorp J , Vecchia L , Ruza RR , Hillier J , Kjr S , Frew S , Monaghan A , Bictash M , Salinas PC , Whiting P , Vincent JP , Jones EY , Fish PV
Ref : Journal of Medicinal Chemistry , 63 :12942 , 2020
Abstract :
PubMedSearch : Mahy_2020_J.Med.Chem_63_12942
PubMedID: 33124429
Gene_locus related to this paper: human-NOTUM