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Inhibitor Report for: Cpd54-BChEin-5-HT6

5-HT6R Ki 26 nM, eqBChE IC50 125nM, hBChE IC50 206nM


General
Type Multitarget, 5-HT-receptor-ligand, Sulfur Compound, Indole, Alkyl linked bis-ligand, Tert-Butylcarbamate
Chemical_Nomenclature Tert-butyl 3-(((2-((1-(phenylsulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate
Canonical SMILES C1(=CC=CC2=C1C=C[N]2[S](=O)(=O)C3=CC=CC=C3)OCCNCC4CN(CCC4)C(=O)OC(C)(C)C
InChI InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3
InChIKey PAIRCARNMCVGAC-UHFFFAOYSA-N
Other name(s)
________________________________________________________________________________________________
MW|513.65
Formula|C27H35N3O5S
CAS_number|
PubChem|
UniChem|PAIRCARNMCVGAC-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Families | Cpd54-BChEin-5-HT6 ligand of proteins in family: BCHE
Stucture | 1 structure: 7AWH: Crystal structure of human butyrylcholinesterase in complex with compound 54 tert-butyl 3-(((2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)amino)methyl)piperidine-1-carboxylate

References:
Search PubMed for references concerning: Cpd54-BChEin-5-HT6
    Title: Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT6R antagonists with beta-amyloid anti-aggregation properties
    Wichur T, Godyn J, Goral I, Latacz G, Bucki A, Siwek A, Gluch-Lutwin M, Mordyl B, Sniecikowska J and Wieckowska A <8 more author(s)>
    Ref: Eur Journal of Medicinal Chemistry, 225:113792, 2021 : PubMed