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Inhibitor Report for: JU5

IC50 88nM for human BChE residual activity of 70% mAChE or >74% human AChE. Compound 2C of the paper Pajk et al. derived from inhibitor 5NN0-cpd3 descibed in Kosak et al. 2018


General
Type Coumarin, Piperidine, Carboxamide, Naphthalen, Sulfur Compound
Chemical_Nomenclature N-((1-((2-(7-(Diethylamino)-2-oxo-2H-chromen-3-yl)thiazol-4-yl)methyl)piperidin-3-yl)methyl)-N-(2-(dimethylamino)ethyl)-2-naphthamide
Canonical SMILES CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC(=CS3)CN4CCCC(C4)CN(CCN(C)C)C(=O)C5=CC6=CC=CC=C6C=C5
InChI InChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1
InChIKey GQWCXNBMVVVKQB-MHZLTWQESA-N
Other name(s) ~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide ; JU5 ; 6R6V-JU5
________________________________________________________________________________________________
MW|651.86
Formula|C38H45N5O3S
CAS_number|
PubChem|145946024
UniChem|GQWCXNBMVVVKQB-MHZLTWQESA-N
IUPHAR|
Wikipedia|

Target
Families | JU5 ligand of proteins in family: BCHE
Stucture | 1 structure: 6R6V: Structure of recombinant human butyrylcholinesterase in complex with a fluorescent coumarin-based probe
Protein | human-BCHE

References:
Search PubMed for references concerning: JU5
    Title: Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes
    Pajk S, Knez D, Kosak U, Zorovic M, Brazzolotto X, Coquelle N, Nachon F, Colletier JP, Zivin M and Gobec S <1 more author(s)>
    Ref: J Enzyme Inhib Med Chem, 35:498, 2020 : PubMed