Compound Detail

CHEMBL542630

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Cl.O=C(OCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL542630
Phase	Preclinical
Structure Type	MOL
InChI Key	XPSWGFQHDZBTNN-UHFFFAOYSA-N
Parent Compound	CHEMBL1191521
Active Moiety	CHEMBL1191521

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.6

MW (Da)

5.70

ALogP

HBA

HBD

29.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	9.29	9.29	0.5	1
Sigma 2 receptor CHEMBL613288	Ki	9.16	9.16	0.7	1
Unchecked CHEMBL612545	Ki	6.33	5.92	470.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	0.51	nM	9.29	Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in ...	8027978
Sigma 2 receptor	Ki	=	0.69	nM	9.16	The compound was evaluated for affinity at sigma-2 site by inhibition of [3H]1,3...	8027978
Unchecked	Ki	=	470.0	nM	6.33	Binding affinity for sigma-1 site over dopamine (D2) receptor in rat using [3H]s...	8027978
Unchecked	Ki	=	3100.0	nM	5.51	Binding affinity for sigma-1 site over dopamine receptor D1 in rat using [3H]SCH...	8027978

PubMed	DOI	Target Context	# Activities
8027978	10.1021/jm00039a008	Unchecked	2
8027978	10.1021/jm00039a008	Sigma non-opioid intracellular receptor 1	1
8027978	10.1021/jm00039a008	Sigma 2 receptor	1

Data from ChEMBL 36 via Core Engine