Compound Detail

CHEMBL4473586

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CN(CCCc1ccccc1)C1CCc2ccccc2C(O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473586
Phase	Preclinical
Structure Type	MOL
InChI Key	FREYBVZCTONZQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

3.99

ALogP

HBA

HBD

23.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.46

IC50 1 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105864	Ki	7.46	7.46	35.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.41	7.41	39.0	1
Unchecked CHEMBL612545	Ki	7.31	7.31	49.0	1
Unchecked CHEMBL612545	IC50	6.24	6.24	580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	35.0	nM	7.46	Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membra...	31648876
Sigma non-opioid intracellular receptor 1	Ki	=	39.0	nM	7.41	Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co...	31648876
Unchecked	Ki	=	49.0	nM	7.31	Displacement of [3H]ifenprodil from GluN1A/GluN2B (unknown origin) expressed in ...	31648876
Unchecked	IC50	=	580.0	nM	6.24	Cytoprotection against glutamate/glycine-induced cytotoxicity against mouse LTK ...	31648876

PubMed	DOI	Target Context	# Activities
31648876	10.1016/j.bmc.2019.115146	ADMET	8
31648876	10.1016/j.bmc.2019.115146	Unchecked	3
31648876	10.1016/j.bmc.2019.115146	Sigma non-opioid intracellular receptor 1	1
31648876	10.1016/j.bmc.2019.115146	Sigma intracellular receptor 2	1

Data from ChEMBL 36 via Core Engine