Compound Detail

CHEMBL499947

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[Br-].[Br-].[Br-].[Br-].c1ccc2c[n+](CCCCCc3cc(CCCCC[n+]4ccc5ccccc5c4)c(CCCCC[n+]4ccc5ccccc5c4)cc3CCCCC[n+]3ccc4ccccc4c3)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499947
Phase	Preclinical
Structure Type	MOL
InChI Key	ZIINMLAOUFJZAO-UHFFFAOYSA-J
Parent Compound	CHEMBL1187349
Active Moiety	CHEMBL1187349

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

871.3

MW (Da)

13.10

ALogP

HBA

HBD

15.5

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-6 CHEMBL4747	IC50	7.25	7.25	56.0	1
Unchecked CHEMBL612545	IC50	7.25	7.25	56.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	56.0	nM	7.25	Inhibition of nAChR-mediated nicotine-evoked [3H]DA release in superfused rat st...	18851914
Neuronal acetylcholine receptor subunit alpha-6	IC50	=	56.0	nM	7.25	Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of ni...	21147530

PubMed	DOI	Target Context	# Activities
21147530	10.1016/j.bmcl.2010.11.070	Neuronal acetylcholine receptor subunit alpha-6	3
18851914	10.1016/j.bmcl.2008.09.084	Unchecked	2
18851914	10.1016/j.bmcl.2008.09.084	Neuronal acetylcholine receptor; alpha4/beta2	1
18851914	10.1016/j.bmcl.2008.09.084	Neuronal acetylcholine receptor subunit alpha-7	1
21397497	10.1016/j.bmcl.2011.02.043	Neuronal acetylcholine receptor; alpha9/alpha10	1

Data from ChEMBL 36 via Core Engine