Compound Detail
CHEMBL537177
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Basic Information
| ChEMBL ID | CHEMBL537177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUEIXMWEXNCJJA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL178326 |
| Active Moiety | CHEMBL178326 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.5
MW (Da)
4.90
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 9.46 | 9.46 | 0.3 | 2 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.62 | 6.62 | 238.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 16366605 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membran... | 17713896 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 8.71 | nM | 8.06 | Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site... | 16366605 |
| Sigma 2 receptor | Ki | = | 238.0 | nM | 6.62 | 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 |
| 17713896 | 10.1021/jm070373b | Sigma non-opioid intracellular receptor 1 | 1 |
| 17713896 | 10.1021/jm070373b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine