Compound Detail

CHEMBL136284

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL136284
Phase	Preclinical
Structure Type	MOL
InChI Key	USICBHXHIFVPQM-UHFFFAOYSA-N
Parent Compound	CHEMBL1180646
Active Moiety	CHEMBL1180646

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.6

MW (Da)

3.92

ALogP

HBA

HBD

80.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.75

IC50 1 meas. best 4.12

Kd 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholine receptor CHEMBL2096975	Kd	7.75	7.75	18.0	1
Acetylcholine receptor CHEMBL2096975	Ki	7.75	7.75	18.0	1
Unchecked CHEMBL612545	Ki	4.14	4.14	73000.0	1
Unchecked CHEMBL612545	IC50	4.12	4.12	76000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholine receptor	Kd	=	18.0	nM	7.75	Compound was evaluated for the binding constant for association with nicotinic a...	7996555
Acetylcholine receptor	Ki	=	18.0	nM	7.75	Binding affinity against nicotinic acetylcholine receptor (nAChR)	7996555
Unchecked	Ki	=	73000.0	nM	4.14	Inhibition of C57BL/6 mouse synaptosomal choline transporter	17827016
Unchecked	IC50	=	76000.0	nM	4.12	Inhibition of C57BL/6 mouse synaptosomal choline transporter	17827016

PubMed	DOI	Target Context	# Activities
17827016	10.1016/j.bmc.2007.07.041	Unchecked	3
7996555	10.1021/jm00051a021	Acetylcholine receptor	2

Data from ChEMBL 36 via Core Engine