Compound Detail

CHEMBL3093804

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[Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2cccc3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3093804
Phase	Preclinical
Structure Type	MOL
InChI Key	PFAUFXYPLTUPFF-UHFFFAOYSA-L
Parent Compound	CHEMBL3140026
Active Moiety	CHEMBL3140026

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.6

MW (Da)

6.02

ALogP

HBA

HBD

7.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.33

Ki 2 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	8.33	8.33	4.7	1
Acetylcholinesterase CHEMBL220	Ki	8.0	7.85	10.0	2
Cholinesterase CHEMBL1914	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	4.7	nM	8.33	Inhibition of human recombinant AChE after 5 mins by Ellman's method	24220173
Acetylcholinesterase	Ki	=	10.0	nM	8.0	Non competitive inhibition of human recombinant AChE using ATChCl as substrate b...	24220173
Acetylcholinesterase	Ki	=	20.0	nM	7.7	Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis	24220173
Cholinesterase	IC50	=	680.0	nM	6.17	Inhibition of human plasmatic BChE after 5 mins by Ellman's method	24220173

PubMed	DOI	Target Context	# Activities
24220173	10.1016/j.bmcl.2013.10.043	Acetylcholinesterase	3
24220173	10.1016/j.bmcl.2013.10.043	Cholinesterases; ACHE & BCHE	1
24220173	10.1016/j.bmcl.2013.10.043	Cholinesterase	1

Data from ChEMBL 36 via Core Engine