Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5181506

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(CCCO)CC3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181506
Phase Preclinical
Structure Type MOL
InChI Key RTWQAEMTIFAFDU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
2.82
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N4O3
MW 452.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.95

Activity Summary

Ki 4 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.26 6.26 549.5 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.22 6.215 602.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 549.54 nM 6.26 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 554.0 nM 6.26 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 602.56 nM 6.22 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 609.0 nM 6.21 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511

Literature References

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