ARUK3000223
The derivative of Fragment-286 (26 4F-329S in 6ZUV (Mahy et al.) one of the only fragment with a relatively low IC50 11.5+/-3.0 microM). The trifluoro variant (ARUK3000223 7b in PKV) has a IC50 0.065 microM (Lead series 2)
General
Type : Fragment inhibitor of Notum,Trifluoro,Triazol
Chemical_Nomenclature : [1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
Canonical SMILES : C1=CC(=C(C=C1N2C=C(N=N2)CO)C(F)(F)F)Cl
InChI : InChI=1S\/C10H7ClF3N3O\/c11-9-2-1-7(3-8(9)10(12,13)14)17-4-6(5-18)15-16-17\/h1-4,18H,5H2
InChIKey : MTSIIXPDVHCKBB-UHFFFAOYSA-N
Other name(s) : 7b,Compound 7b,(1-(4-Chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methanol,[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol,SCHEMBL23451838
MW : 277.63
Formula : C10H7ClF3N3O
CAS_number : 1267621-74-8
PubChem : 62401451
UniChem : MTSIIXPDVHCKBB-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : ARUK3000223 ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 7PKV Structure of the human Wnt deacylase Notum in complex with ARUK3000223 Compound 7b
Protein : human-NOTUM
References (1)
| 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 : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| ESTHER : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedID: 35731924 |
| Gene_locus related to this paper: human-NOTUM |