Compound Detail

CHEMBL5206383

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CCCN1CCN(c2ccc(C3CCCCN3C(=O)OCc3ccccc3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206383
Phase	Preclinical
Structure Type	MOL
InChI Key	PDTJVMCRGPIXPC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.6

MW (Da)

5.08

ALogP

HBA

HBD

36.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 4 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.17	8.165	6.7	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.85	7.835	14.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	6.7	nM	8.17	Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h...	35395511
Sigma non-opioid intracellular receptor 1	Ki	=	6.918	nM	8.16	Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h...	35395511
Sigma intracellular receptor 2	Ki	=	14.0	nM	7.85	Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran...	35395511
Sigma intracellular receptor 2	Ki	=	15.14	nM	7.82	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