Compound Detail

CHEMBL389283

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[Br-].[Br-].c1cc[n+](CCCCCC[n+]2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL389283
Phase	Preclinical
Structure Type	MOL
InChI Key	YNXFSNSONRTBKQ-UHFFFAOYSA-L
Parent Compound	CHEMBL1179913
Active Moiety	CHEMBL1179913

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.4

MW (Da)

2.52

ALogP

HBA

HBD

7.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas.

IC50 2 meas. best 4.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	4.2	4.2	63000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	63000.0	nM	4.2	Inhibition of human erythrocyte AChE after 5 mins by Ellman's method	20138518

PubMed	DOI	Target Context	# Activities
20361801	10.1021/jm1000024	Cholinesterase	2
20361801	10.1021/jm1000024	Glutamate NMDA receptor; GRIN1/GRIN2B	2
20361801	10.1021/jm1000024	Glutamate NMDA receptor; GRIN1/GRIN2A	2
20361801	10.1021/jm1000024	Acetylcholinesterase	2
592327	10.1021/jm00222a016	Butyrylcholinesterase	2
17383187	10.1016/j.bmc.2007.03.018	Cryptococcus neoformans	1
17383187	10.1016/j.bmc.2007.03.018	Candida albicans	1
17383187	10.1016/j.bmc.2007.03.018	ADMET	1
20138518	10.1016/j.bmcl.2010.01.034	Acetylcholinesterase	1
20138518	10.1016/j.bmcl.2010.01.034	Cholinesterase	1
592327	10.1021/jm00222a016	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine