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Inhibitor Report for: 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, 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|

Target
Families | N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide ligand of proteins in family: Pectinacetylesterase-Notum
Stucture | 1 structure: 6TR7: Structure of the Wnt deacylase Notum in complex with N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide (6QCQ withdrawn)
Protein | human-NOTUM

References:
Search PubMed for references concerning: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]acetamide
    Title: Structural Analysis and Development of Notum Fragment Screening Hits
    Zhao Y, Mahy W, Willis NJ, Woodward HL, Steadman D, Bayle ED, Atkinson BN, Sipthorp J, Vecchia L and Jones EY <11 more author(s)>
    Ref: ACS Chem Neurosci, 13:2060, 2022 : PubMed

            

    Title: Small-molecule inhibitors of carboxylesterase Notum
    Zhao Y, Jolly S, Benvegnu S, Jones EY, Fish PV
    Ref: Future Med Chem, :, 2021 : PubMed

            

    Title: Structural characterisation of melatonin as an inhibitor of the Wnt deacylase Notum
    Zhao Y, Ren J, Hillier J, Jones M, Lu W, Jones EY
    Ref: J Pineal Res, :e12630, 2019 : PubMed