Compound Detail

CHEMBL405524

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CN1CC2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405524
Phase	Preclinical
Structure Type	MOL
InChI Key	APDLVICBNVGZDB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.5

MW (Da)

4.27

ALogP

HBA

HBD

23.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dopamine receptor D2 and D3 CHEMBL2111342	Ki	7.25	7.25	56.5	1
Sigma 2 receptor CHEMBL613288	Ki	7.22	7.22	60.8	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.96	6.96	110.4	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	6.24	6.24	570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dopamine receptor D2 and D3	Ki	=	56.5	nM	7.25	In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [12...	9397171
Sigma 2 receptor	Ki	=	60.8	nM	7.22	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	110.4	nM	6.96	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	9397171
Vesicular acetylcholine transporter	Ki	=	570.0	nM	6.24	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