Compound Detail

CHEMBL338140

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CN1CC2(CCN(C[C@H](O)Cc3ccc(Br)cc3)CC2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338140
Phase	Preclinical
Structure Type	MOL
InChI Key	DOOSVCDCTYOKQL-LJQANCHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

3.84

ALogP

HBA

HBD

26.7

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	Ki	7.64	7.64	22.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.72	6.72	191.0	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	Ki	=	22.9	nM	7.64	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	191.0	nM	6.72	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	9397171
Vesicular acetylcholine transporter	Ki	=	420.0	nM	6.38	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	Dopamine receptor D2 and D3	1
18324757	10.1021/jm700961r	Unchecked	1

Data from ChEMBL 36 via Core Engine