Compound Detail

CHEMBL403083

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COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL403083
Phase	Preclinical
Structure Type	MOL
InChI Key	BPEMBGATMVJEHW-ACCUITESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.5

MW (Da)

4.07

ALogP

HBA

HBD

83.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	IC50	7.47	7.47	34.1	1
Cholinesterase CHEMBL5763	IC50	7.43	7.43	37.5	1
Acetylcholinesterase CHEMBL4078	IC50	7.41	7.31	38.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	IC50	=	34.1	nM	7.47	Inhibition of equine BChE by Ellman's assay	18406135
Cholinesterase	IC50	=	37.5	nM	7.43	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af...	22512543
Acetylcholinesterase	IC50	=	38.6	nM	7.41	Inhibition of electric eel AchE by Ellman's assay	18406135
Acetylcholinesterase	IC50	=	62.0	nM	7.21	Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ...	22512543

PubMed	DOI	Target Context	# Activities
18406135	10.1016/j.bmcl.2008.03.073	Acetylcholinesterase	1
18406135	10.1016/j.bmcl.2008.03.073	Butyrylcholinesterase	1
18406135	10.1016/j.bmcl.2008.03.073	NON-PROTEIN TARGET	1
22512543	10.1021/jm300106z	Cholinesterase	1
22512543	10.1021/jm300106z	Acetylcholinesterase	1
22512543	10.1021/jm300106z	No relevant target	1
22512543	10.1021/jm300106z	Unchecked	1

Data from ChEMBL 36 via Core Engine