Compound Detail
CHEMBL558572
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Basic Information
| ChEMBL ID | CHEMBL558572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXRSEYBOOWTXLI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1196890 |
| Active Moiety | CHEMBL1196890 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
4.60
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.38 | 6.38 | 412.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.13 | 6.13 | 733.0 | 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 | = | 30.0 | nM | 7.52 | Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea... | 17713896 |
| Unchecked | Ki | = | 412.0 | nM | 6.38 | Displacement of [3H]DTG from sigma2 receptor in Wistar rat liver membrane in pre... | 17713896 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 733.0 | nM | 6.13 | Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membran... | 17713896 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17713896 | 10.1021/jm070373b | Unchecked | 2 |
| 17713896 | 10.1021/jm070373b | Sigma non-opioid intracellular receptor 1 | 1 |
| 17713896 | 10.1021/jm070373b | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
Data from ChEMBL 36 via Core Engine