Compound Detail
CHEMBL176941
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Basic Information
| ChEMBL ID | CHEMBL176941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEJUEEXYUQOATI-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
311.5
MW (Da)
4.90
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.97
Ki 2 meas. best 10.52
EC50 1 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 7.97 | 7.89 | 10.6 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.75 | 7.75 | 17.9 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | EC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.03 | nM | 10.52 | Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membr... | 26717207 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 10.6 | nM | 7.97 | Displacement of 5-(Dimethylamino)-2-{6-[(5-(4-(4-methylpiperidin-1-yl)butyl)naph... | 26717207 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 15.5 | nM | 7.81 | Displacement of 5-(Dimethylamino)-2-(6-((5-(4-(4-methylpiperidin-1-yl)butyl)-5,6... | 26717207 |
| Unchecked | Ki | = | 17.9 | nM | 7.75 | Displacement of [3H]-DTG from sigma 2 receptor in Wistar hannover rat liver memb... | 26717207 |
| Sigma non-opioid intracellular receptor 1 | EC50 | = | 25500.0 | nM | 4.59 | Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells b... | 16366605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26717207 | 10.1016/j.ejmech.2015.12.014 | Sigma non-opioid intracellular receptor 1 | 5 |
| 16366605 | 10.1021/jm050654o | Sigma non-opioid intracellular receptor 1 | 1 |
| 26717207 | 10.1016/j.ejmech.2015.12.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine