Compound Detail
CHEMBL554450
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Basic Information
| ChEMBL ID | CHEMBL554450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUYFLHNTFAPYSW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195399 |
| Active Moiety | CHEMBL1195399 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.5
MW (Da)
5.44
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.65 | 7.65 | 22.2 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.54 | 7.54 | 28.6 | 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 | = | 11.7 | nM | 7.93 | Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site... | 16366605 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 22.2 | nM | 7.65 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 16366605 |
| Sigma 2 receptor | Ki | = | 28.6 | nM | 7.54 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes | 16366605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366605 | 10.1021/jm050654o | Sigma non-opioid intracellular receptor 1 | 2 |
| 16366605 | 10.1021/jm050654o | Sigma 2 receptor | 1 |
| 16366605 | 10.1021/jm050654o | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 16366605 | 10.1021/jm050654o | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine