Compound Detail

CHEMBL2064466

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CN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064466
Phase	Preclinical
Structure Type	MOL
InChI Key	WAHZPCIDZNITMT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.6

MW (Da)

4.20

ALogP

HBA

HBD

51.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.47

Ki 2 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	7.86	7.465	13.7	2
Cholinesterase CHEMBL1914	IC50	7.47	7.47	33.7	1
Acetylcholinesterase CHEMBL220	IC50	7.15	7.15	70.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	13.7	nM	7.86	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	22818849
Cholinesterase	IC50	=	33.7	nM	7.47	Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated ...	22818849
Acetylcholinesterase	IC50	=	70.3	nM	7.15	Inhibition of human recombinant AChE using acetylthiocholine substrate preincuba...	22818849
Acetylcholinesterase	Ki	=	85.5	nM	7.07	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	22818849

PubMed	DOI	Target Context	# Activities
22818849	10.1016/j.ejmech.2012.06.051	Acetylcholinesterase	3
22818849	10.1016/j.ejmech.2012.06.051	Cholinesterases; ACHE & BCHE	1
22818849	10.1016/j.ejmech.2012.06.051	Cholinesterase	1

Data from ChEMBL 36 via Core Engine