Compound Detail

CHEMBL126257

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CN1CC2(CCN(C[C@H](O)c3cccc(Br)c3)CC2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL126257
Phase	Preclinical
Structure Type	MOL
InChI Key	ASDXGPMFNYNVEB-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

3.97

ALogP

HBA

HBD

26.7

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	Ki	7.0	7.0	99.2	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	6.74	6.74	182.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.29	6.29	517.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	Ki	=	99.2	nM	7.0	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Vesicular acetylcholine transporter	Ki	=	182.0	nM	6.74	Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	517.7	nM	6.29	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	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	Dopamine receptor D2 and D3	1
18324757	10.1021/jm700961r	Unchecked	1

Data from ChEMBL 36 via Core Engine