Compound Detail
CHEMBL4598396
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Basic Information
| ChEMBL ID | CHEMBL4598396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUSXTYISIIQEMC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
5.78
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]DTG from sigma 2 receptor in Sprague-Dawley rat liver assess... | 37418295 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 118.0 | nM | 6.93 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 37418295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma non-opioid intracellular receptor 1 | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Sigma intracellular receptor 2 | 1 |
| 37418295 | 10.1021/acs.jmedchem.3c00430 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine