Compound Detail

CHEMBL4756997

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CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCCCNc3c4c(nc5ccccc35)CCCC4)c2)nc1OCC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756997
Phase	Preclinical
Structure Type	MOL
InChI Key	RTZCOIZFSLQMHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

5.20

ALogP

HBA

HBD

130.2

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.64	7.64	23.1	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.38	7.38	41.6	1
Cholinesterase CHEMBL1914	IC50	7.32	7.32	48.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	23.1	nM	7.64	Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate...	32950908
Glycogen synthase kinase-3 beta	IC50	=	41.6	nM	7.38	Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant ex...	32950908
Cholinesterase	IC50	=	48.3	nM	7.32	Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincuba...	32950908

PubMed	DOI	Target Context	# Activities
32950908	10.1016/j.ejmech.2020.112751	ADMET	1
32950908	10.1016/j.ejmech.2020.112751	Cholinesterase	1
32950908	10.1016/j.ejmech.2020.112751	Acetylcholinesterase	1
32950908	10.1016/j.ejmech.2020.112751	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine