Compound Detail

CHEMBL64683

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CS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL64683
Phase	Preclinical
Structure Type	MOL
InChI Key	QVUMPNIIIIUSAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.6

MW (Da)

4.29

ALogP

HBA

HBD

51.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.3

Ki 2 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.3	10.3	0.1	1
Sigma 2 receptor CHEMBL613288	IC50	10.3	10.3	0.1	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.89	8.89	1.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	IC50	8.89	8.89	1.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	IC50	=	0.05	nM	10.3	Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra...	7783131
Unchecked	Ki	=	0.05	nM	10.3	Binding affinity to sigma-2 opioid receptor (unknown origin)	23734634
Sigma non-opioid intracellular receptor 1	IC50	=	1.3	nM	8.89	Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine	7783131
Sigma non-opioid intracellular receptor 1	Ki	=	1.3	nM	8.89	Binding affinity to sigma-1 opioid receptor (unknown origin)	23734634

PubMed	DOI	Target Context	# Activities
7783131	10.1021/jm00011a019	Sigma non-opioid intracellular receptor 1	2
23734634	10.1021/jm301545c	Unchecked	2
7783131	10.1021/jm00011a019	Sigma 2 receptor	1
23734634	10.1021/jm301545c	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine