Compound Detail

CHEMBL5185602

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CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(C4CCCC4)CC3)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5185602
Phase	Preclinical
Structure Type	MOL
InChI Key	XNPKGZXYOLQKNS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.6

MW (Da)

4.38

ALogP

HBA

HBD

39.3

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.97	7.965	10.7	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.72	7.72	19.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	10.72	nM	7.97	Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h...	35395511
Sigma non-opioid intracellular receptor 1	Ki	=	11.0	nM	7.96	Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h...	35395511
Sigma intracellular receptor 2	Ki	=	19.05	nM	7.72	Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran...	35395511
Sigma intracellular receptor 2	Ki	=	19.0	nM	7.72	Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran...	35395511

PubMed	DOI	Target Context	# Activities
35395511	10.1016/j.ejmech.2022.114310	Sigma non-opioid intracellular receptor 1	2
35395511	10.1016/j.ejmech.2022.114310	Sigma intracellular receptor 2	2
35395511	10.1016/j.ejmech.2022.114310	Unchecked	1

Data from ChEMBL 36 via Core Engine