Compound Detail

CHEMBL256919

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COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL256919
Phase	Preclinical
Structure Type	MOL
InChI Key	WCWRTGJHBXDPMB-HTXNQAPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.7

MW (Da)

6.41

ALogP

HBA

HBD

83.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	8.02	7.895	9.6	2
Butyrylcholinesterase CHEMBL5077	IC50	7.9	7.9	12.7	1
Cholinesterase CHEMBL5763	IC50	7.56	7.56	27.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	9.6	nM	8.02	Inhibition of electric eel AchE by Ellman's assay	18406135
Butyrylcholinesterase	IC50	=	12.7	nM	7.9	Inhibition of equine BChE by Ellman's assay	18406135
Acetylcholinesterase	IC50	=	16.9	nM	7.77	Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins ...	22512543
Cholinesterase	IC50	=	27.4	nM	7.56	Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate af...	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