Compound Detail
CHEMBL128358
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Basic Information
| ChEMBL ID | CHEMBL128358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEUUSZNKIJMTMI-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
5.41
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.17
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Sigma 2 receptor CHEMBL613288 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.61 | 6.61 | 247.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | IC50 | 6.01 | 6.01 | 978.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 0.67 | nM | 9.17 | Displacement of [3H]-emopamil from delta(8)-delta(7) sterol isomerase in guinea ... | 22075234 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.12 | nM | 8.67 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... | 22075234 |
| Sigma 2 receptor | IC50 | = | 129.0 | nM | 6.89 | Evaluated for the binding affinity towards sigma 2 receptor by displacing the ra... | 9767631 |
| Unchecked | Ki | = | 247.0 | nM | 6.61 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes | 22075234 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 978.0 | nM | 6.01 | Evaluated for the binding affinity towards sigma 1 receptor by displacing the ra... | 9767631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767631 | 10.1021/jm970692a | Sigma non-opioid intracellular receptor 1 | 2 |
| 22075234 | 10.1016/j.bmc.2011.10.023 | Unchecked | 2 |
| 9767631 | 10.1021/jm970692a | Sigma 2 receptor | 1 |
| 22075234 | 10.1016/j.bmc.2011.10.023 | Sigma non-opioid intracellular receptor 1 | 1 |
| 22075234 | 10.1016/j.bmc.2011.10.023 | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
Data from ChEMBL 36 via Core Engine