Compound Detail

CHEMBL1669494

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[Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1669494
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHFUMQHTNVXJLM-UHFFFAOYSA-L
Parent Compound	CHEMBL1739467
Active Moiety	CHEMBL1739467

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 6.52

Ki 2 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	6.52	6.52	300.0	1
Acetylcholinesterase CHEMBL220	Ki	6.12	6.01	750.0	2
Cholinesterase CHEMBL1914	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	300.0	nM	6.52	Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis	21236521
Acetylcholinesterase	Ki	=	750.0	nM	6.12	Dissociation constant for enzyme-inhibitor-substrate complex of human recombinan...	21236521
Acetylcholinesterase	Ki	=	1250.0	nM	5.9	Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by ...	21236521
Cholinesterase	IC50	=	4000.0	nM	5.4	Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis	21236521

PubMed	DOI	Target Context	# Activities
21236521	10.1016/j.ejmech.2010.12.011	Acetylcholinesterase	3
21236521	10.1016/j.ejmech.2010.12.011	Cholinesterase	1
21236521	10.1016/j.ejmech.2010.12.011	Cholinesterases; ACHE & BCHE	1

Data from ChEMBL 36 via Core Engine