Compound Detail

CHEMBL4475228

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COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4475228
Phase	Preclinical
Structure Type	MOL
InChI Key	WZYKETQNVWSQLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.6

MW (Da)

5.96

ALogP

HBA

HBD

43.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.54

IC50 2 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	8.54	8.54	2.9	1
Cholinesterase CHEMBL5763	Ki	8.54	8.04	2.9	2
Acetylcholinesterase CHEMBL4078	Ki	7.12	7.12	75.0	2
Acetylcholinesterase CHEMBL220	IC50	6.67	6.67	216.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	2.92	nM	8.54	Inhibition of human serum BuChe by Ellman's method	31376562
Cholinesterase	Ki	=	2.9	nM	8.54	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-su...	31376562
Cholinesterase	Ki	=	29.0	nM	7.54	Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-in...	31376562
Acetylcholinesterase	Ki	=	75.0	nM	7.12	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-inh...	31376562
Acetylcholinesterase	Ki	=	75.0	nM	7.12	Inhibition of electric eel AChE assessed as dissociation constant for enzyme-sub...	31376562
Acetylcholinesterase	IC50	=	216.0	nM	6.67	Inhibition of human recombinant AChE expressed in HEK293 cells using acetylcholi...	31376562

PubMed	DOI	Target Context	# Activities
31376562	10.1016/j.ejmech.2019.07.053	Acetylcholinesterase	4
31376562	10.1016/j.ejmech.2019.07.053	Cholinesterase	3
31376562	10.1016/j.ejmech.2019.07.053	Unchecked	1
31376562	10.1016/j.ejmech.2019.07.053	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine