Compound Detail

CHEMBL367067

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CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL367067
Phase	Preclinical
Structure Type	MOL
InChI Key	IIQODJRESHGVGO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

524.8

MW (Da)

7.46

ALogP

HBA

HBD

41.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	Ki	8.38	8.38	4.2	1
Cholinesterase CHEMBL5763	Ki	8.38	8.38	4.2	1
Acetylcholinesterase CHEMBL4768	Ki	8.04	8.04	9.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	Ki	=	4.2	nM	8.38	Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)	15771436
Cholinesterase	Ki	=	4.2	nM	8.38	Inhibition of horse BuChE	18479118
Acetylcholinesterase	Ki	=	9.1	nM	8.04	Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase	15771436
Acetylcholinesterase	Ki	=	9.1	nM	8.04	Inhibition of fetal bovine serum AChE	18479118

PubMed	DOI	Target Context	# Activities
15771436	10.1021/jm049510k	Acetylcholinesterase	1
15771436	10.1021/jm049510k	Butyrylcholinesterase	1
15771436	10.1021/jm049510k	Unchecked	1
18479118	10.1021/jm701253t	Acetylcholinesterase	1
18479118	10.1021/jm701253t	Cholinesterase	1
18479118	10.1021/jm701253t	Unchecked	1

Data from ChEMBL 36 via Core Engine