Compound Detail

CHEMBL175555

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CN(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL175555
Phase	Preclinical
Structure Type	MOL
InChI Key	MWTLPACFPNMFHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.8

MW (Da)

7.85

ALogP

HBA

HBD

41.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrylcholinesterase CHEMBL5077	Ki	9.17	9.17	0.7	1
Acetylcholinesterase CHEMBL220	Ki	8.4	8.4	4.0	1
Cholinesterase CHEMBL1914	Ki	8.07	8.07	8.6	1
Acetylcholinesterase CHEMBL4768	Ki	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrylcholinesterase	Ki	=	0.68	nM	9.17	Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)	15771436
Acetylcholinesterase	Ki	=	3.99	nM	8.4	Inhibition of human recombinant AChE	18479118
Cholinesterase	Ki	=	8.59	nM	8.07	Inhibition of human recombinant BuChE	18479118
Acetylcholinesterase	Ki	=	130.0	nM	6.89	Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase	15771436

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