N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
Not a true inhibitor of Notum, Fragment-106 compound 8. derivative of N-Acetylserotonin where hydroxy is replaced by fluor, related to melatonin, fragment hit with poor inhibition IC50 37200 nM compound 14 in Zhao et al 2021
General
Type : Derivative of Tryptamine,Indole,Not A\/B H target
Chemical_Nomenclature : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
Canonical SMILES : CC(=O)NCCC1=CNC2=C1C=C(C=C2)F
InChI : InChI=1S\/C12H13FN2O\/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12\/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
InChIKey : UDLASALUJLTGJV-UHFFFAOYSA-N
Other name(s) : ZINC77351,CHEMBL284521,SCHEMBL4512654,compound 8,Fragment-106
MW : 220.24
Formula : C12H13FN2O
CAS_number : 2806-01-1
PubChem : 699127
UniChem : UDLASALUJLTGJV-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
ethyl]acetamide.gif)
Target
Families : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 6TR7 Structure of the human Wnt deacylase Notum in complex with N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (6QCQ withdrawn)
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 : Structural characterisation of melatonin as an inhibitor of the Wnt deacylase Notum - Zhao_2019_J.Pineal.Res__e12630 |
| Author(s) : Zhao Y , Ren J , Hillier J , Jones M , Lu W , Jones EY |
| Ref : J Pineal Res , :e12630 , 2019 |
| Abstract : Zhao_2019_J.Pineal.Res__e12630 |
| ESTHER : Zhao_2019_J.Pineal.Res__e12630 |
| PubMedSearch : Zhao_2019_J.Pineal.Res__e12630 |
| PubMedID: 31876313 |
| Gene_locus related to this paper: human-NOTUM |