Compound Detail

CHEMBL337929

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OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337929
Phase	Preclinical
Structure Type	MOL
InChI Key	VNTZPQSLIJCQKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.3

MW (Da)

4.89

ALogP

HBA

HBD

23.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	Ki	8.11	8.11	7.7	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.17	7.17	67.2	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.02	7.02	95.7	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	Ki	=	7.71	nM	8.11	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Sodium-dependent dopamine transporter	Ki	=	67.25	nM	7.17	Binding affinity for dopamine transporter was determined in rat striatal membran...	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	95.69	nM	7.02	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	9397171
Vesicular acetylcholine transporter	Ki	=	130.0	nM	6.89	Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles	9397171

PubMed	DOI	Target Context	# Activities
9397171	10.1021/jm970326r	Vesicular acetylcholine transporter	1
9397171	10.1021/jm970326r	Sigma non-opioid intracellular receptor 1	1
9397171	10.1021/jm970326r	Sigma 2 receptor	1
9397171	10.1021/jm970326r	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine