4F-329S
Not a good inhibitor of Notum IC50 11.5 +/- 3 microM for human-NOTUM. Not very specific found as inhibitors of protein structures unrelated to alpha/beta hydrolases. It is a fragment from a chemical library. Compound 26. 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
General
Type : Triazol
Chemical_Nomenclature : [1-(4-chlorophenyl)triazol-4-yl]methanol
Canonical SMILES : C1=CC(=CC=C1N2C=C(N=N2)CO)Cl
InChI : InChI=1S\/C9H8ClN3O\/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13\/h1-5,14H,6H2
InChIKey : CAHIFLPAMJOAGI-UHFFFAOYSA-N
Other name(s) : Fragment 286,Fragment-286,Compound 7,Compound 26,B1J,(1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl)-methanol (7),CHEMBL1482091,SCHEMBL17502287,DTXSID40377187,HMS2641B04,ZINC168973,ACT07178,ALBB-031947,EBD49815,KS-00001WC0,MFCD00140928,SBB054832,AKOS005070348,4F-329S,[1-(4-chlorophenyl)triazol-4-yl]methanol
MW : 209.63
Formula : C9H8ClN3O
CAS_number : 133902-66-6
PubChem : 2763878
UniChem : CAHIFLPAMJOAGI-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : 4F-329S ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 6ZUV Structure of the human Wnt deacylase Notum in complex with fragment 286 (Compound 7, 4F-329S)
Protein : human-NOTUM
References (3)
| 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 |
| Title : Small-molecule inhibitors of carboxylesterase Notum - Zhao_2021_Future.Med.Chem__ |
| Author(s) : Zhao Y , Jolly S , Benvegnu S , Jones EY , Fish PV |
| Ref : Future Med Chem , : , 2021 |
| Abstract : Zhao_2021_Future.Med.Chem__ |
| ESTHER : Zhao_2021_Future.Med.Chem__ |
| PubMedSearch : Zhao_2021_Future.Med.Chem__ |
| PubMedID: 33882714 |
| 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 : Mahy_2020_J.Med.Chem_63_12942 |
| ESTHER : Mahy_2020_J.Med.Chem_63_12942 |
| PubMedSearch : Mahy_2020_J.Med.Chem_63_12942 |
| PubMedID: 33124429 |
| Gene_locus related to this paper: human-NOTUM |