Compound Detail
CHEMBL458802
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Basic Information
| ChEMBL ID | CHEMBL458802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSUQNNQRYGZRHL-HDICACEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
355.9
MW (Da)
4.58
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.07 | 7.07 | 85.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.96 | 5.96 | 1090.0 | 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 | = | 85.1 | nM | 7.07 | Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane | 19053780 |
| Unchecked | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane... | 19053780 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1090.0 | nM | 5.96 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 19053780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053780 | 10.1021/jm800965b | Unchecked | 3 |
| 19053780 | 10.1021/jm800965b | Sigma non-opioid intracellular receptor 1 | 1 |
| 19053780 | 10.1021/jm800965b | PC-3 | 1 |
| 19053780 | 10.1021/jm800965b | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
Data from ChEMBL 36 via Core Engine