Compound Detail

CHEMBL2064465

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CCN(CCC(=O)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064465
Phase	Preclinical
Structure Type	MOL
InChI Key	VHCMEFWOVWZTPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.7

MW (Da)

4.71

ALogP

HBA

HBD

51.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.3

Ki 2 meas. best 8.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	8.87	8.65	1.4	2
Acetylcholinesterase CHEMBL220	IC50	8.3	8.3	5.0	1
Cholinesterase CHEMBL1914	IC50	7.38	7.38	41.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	1.35	nM	8.87	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	22818849
Acetylcholinesterase	Ki	=	3.73	nM	8.43	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	22818849
Acetylcholinesterase	IC50	=	4.97	nM	8.3	Inhibition of human recombinant AChE using acetylthiocholine substrate preincuba...	22818849
Cholinesterase	IC50	=	41.2	nM	7.38	Inhibition of human plasmatic BChE using butylthiocholne substrate preincubated ...	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