Compound Detail

CHEMBL3322142

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CCN(CCC(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322142
Phase	Preclinical
Structure Type	MOL
InChI Key	MNXZMODOWBSHCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.7

MW (Da)

5.47

ALogP

HBA

HBD

57.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.03

Ki 2 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.03	7.03	94.2	1
Acetylcholinesterase CHEMBL220	Ki	6.7	6.59	199.0	2
Cholinesterase CHEMBL1914	IC50	6.64	6.64	228.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	94.2	nM	7.03	Inhibition of human recombinant AChE pre-incubated for 5 mins before acetylthioc...	25089370
Acetylcholinesterase	Ki	=	199.0	nM	6.7	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	25089370
Cholinesterase	IC50	=	228.0	nM	6.64	Inhibition of human BuChE pre-incubated for 5 mins before butylthiocholine subst...	25089370
Acetylcholinesterase	Ki	=	328.0	nM	6.48	Inhibition of human recombinant AChE assessed as dissociation constant for enzym...	25089370

PubMed	DOI	Target Context	# Activities
25089370	10.1021/jm5008648	Acetylcholinesterase	3
25089370	10.1021/jm5008648	Cholinesterase	1
25089370	10.1021/jm5008648	Unchecked	1

Data from ChEMBL 36 via Core Engine