Compound Detail

CHEMBL1762003

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[Br-].[Br-].c1ccc2c(c1)ccc[n+]2Cc1ccc2ccc(C[n+]3cccc4ccccc43)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762003
Phase	Preclinical
Structure Type	MOL
InChI Key	RLVIMVBYHWPKNP-UHFFFAOYSA-L
Parent Compound	CHEMBL1789318
Active Moiety	CHEMBL1789318

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

5.82

ALogP

HBA

HBD

7.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.7

Ki 2 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	6.7	6.7	200.0	1
Acetylcholinesterase CHEMBL220	IC50	6.1	6.1	800.0	1
Acetylcholinesterase CHEMBL220	Ki	5.64	5.365	2300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	200.0	nM	6.7	Inhibition of human plasmatic BChE by modified Ellman's method	21397501
Acetylcholinesterase	IC50	=	800.0	nM	6.1	Inhibition of human erythrocyte recombinant AChE by modified Ellman's method	21397501
Acetylcholinesterase	Ki	=	2300.0	nM	5.64	Inhibition of human erythrocytes recombinant AChE assessed as dissociation const...	21397501
Acetylcholinesterase	Ki	=	8200.0	nM	5.09	Inhibition of human erythrocytes recombinant AChE assessed as dissociation const...	21397501

PubMed	DOI	Target Context	# Activities
21397501	10.1016/j.bmcl.2011.02.047	Acetylcholinesterase	3
21397501	10.1016/j.bmcl.2011.02.047	Cholinesterase	1
21397501	10.1016/j.bmcl.2011.02.047	Cholinesterases; ACHE & BCHE	1

Data from ChEMBL 36 via Core Engine