Pyrrole-20i-6YXI
IC50 0.43 +/- 0.04 microM Notum with OPTS substrate
General
Type : Pyrrole_Pyrrolidine-derivative
Chemical_Nomenclature : 1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Canonical SMILES : CC1=CC(=C(N1C2=CC(=CC=C2)Cl)C)C(=O)O
InChI : InChI=1S\/C13H12ClNO2\/c1-8-6-12(13(16)17)9(2)15(8)11-5-3-4-10(14)7-11\/h3-7H,1-2H3,(H,16,17)
InChIKey : SNPBYQCWMKALIT-UHFFFAOYSA-N
Other name(s) : PZ8,1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,923721-15-7,CTK6H2671,ZINC19949328
MW : 249.69
Formula : C13H12ClNO2
CAS_number :
PubChem : 16228326
UniChem : SNPBYQCWMKALIT-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : Pyrrole-20i-6YXI ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 6YXI Structure of human Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor
Protein : human-NOTUM
References (1)
| Title : Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity - Mahy_2020_J.Med.Chem_63_9464 |
| Author(s) : Mahy W , Patel M , Steadman D , Woodward HL , Atkinson BN , Svensson F , Willis NJ , Flint A , Papatheodorou D , Zhao Y , Vecchia L , Ruza RR , Hillier J , Frew S , Monaghan A , Costa A , Bictash M , Walter MW , Jones EY , Fish PV |
| Ref : Journal of Medicinal Chemistry , 63 :9464 , 2020 |
| Abstract : Mahy_2020_J.Med.Chem_63_9464 |
| ESTHER : Mahy_2020_J.Med.Chem_63_9464 |
| PubMedSearch : Mahy_2020_J.Med.Chem_63_9464 |
| PubMedID: 32787107 |
| Gene_locus related to this paper: human-NOTUM |