Compound Detail
CHEMBL162522
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Basic Information
| ChEMBL ID | CHEMBL162522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPUGLZQRXQQCSX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
266.4
MW (Da)
3.00
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.24 | 8.24 | 5.8 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1274.0 | 2 |
| Sigma 2 receptor CHEMBL613288 | Ki | 5.89 | 5.89 | 1274.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.81 | nM | 8.24 | Binding affinity towards Sigma-1 receptor | 12639573 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.81 | nM | 8.24 | Binding affinity to sigma1 receptor | 22850210 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 5.81 | nM | 8.24 | Displacement of [3H](+)pentazocine from sigma1 receptor in Dunkin Hartley guinea... | 23680866 |
| Sigma 2 receptor | Ki | = | 1274.0 | nM | 5.89 | Binding affinity towards Sigma-2 receptor | 12639573 |
| Unchecked | Ki | = | 1274.0 | nM | 5.89 | Binding affinity to sigma2 receptor | 22850210 |
| Unchecked | Ki | = | 1274.0 | nM | 5.89 | Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran... | 23680866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16936720 | 10.1038/nchembio814 | Caspase-3 | 2 |
| 12639573 | 10.1016/s0960-894x(02)01034-x | Sigma non-opioid intracellular receptor 1 | 1 |
| 12639573 | 10.1016/s0960-894x(02)01034-x | Sigma 2 receptor | 1 |
| 12639573 | 10.1016/s0960-894x(02)01034-x | Mus musculus | 1 |
| 22850210 | 10.1016/j.bmcl.2012.07.026 | Sigma non-opioid intracellular receptor 1 | 1 |
| 22850210 | 10.1016/j.bmcl.2012.07.026 | Unchecked | 1 |
| 23680866 | 10.1016/j.ejmech.2013.04.013 | Sigma non-opioid intracellular receptor 1 | 1 |
| 23680866 | 10.1016/j.ejmech.2013.04.013 | Unchecked | 1 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Myeloperoxidase | 1 |
| 27537923 | 10.1016/j.ejmech.2016.07.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine