Compound Detail

CHEMBL489454

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CN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL489454
Phase	Preclinical
Structure Type	MOL
InChI Key	DYIUVKGLWBPAQY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.8

MW (Da)

7.17

ALogP

HBA

HBD

53.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	10.93	10.925	0.0	2
Cholinesterase CHEMBL1914	Ki	9.09	9.09	0.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	0.0118	nM	10.93	Inhibition of human recombinant AChE	18479118
Acetylcholinesterase	Ki	=	0.012	nM	10.92	Inhibition of human acetylcholine esterase	24900626
Cholinesterase	Ki	=	0.819	nM	9.09	Inhibition of human recombinant BuChE	18479118
Cholinesterase	Ki	=	0.82	nM	9.09	Inhibition of human butyrylcholine esterase	24900626

PubMed	DOI	Target Context	# Activities
24900626	10.1021/ml4002908	Acetylcholinesterase	2
27842893	10.1016/j.ejmech.2016.10.064	ScN2a	2
18479118	10.1021/jm701253t	Acetylcholinesterase	1
18479118	10.1021/jm701253t	Cholinesterase	1
18479118	10.1021/jm701253t	Unchecked	1
24900626	10.1021/ml4002908	Amyloid-beta precursor protein	1
24900626	10.1021/ml4002908	Unchecked	1
24900626	10.1021/ml4002908	Cholinesterase	1

Data from ChEMBL 36 via Core Engine