Compound Detail
CHEMBL537399
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Basic Information
| ChEMBL ID | CHEMBL537399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWBDBKMXHSBVGZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1188789 |
| Active Moiety | CHEMBL1188789 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
5.16
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.74
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.75 | 6.75 | 178.0 | 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 | = | 16.4 | nM | 7.79 | Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site... | 16366605 |
| Sigma 2 receptor | Ki | = | 115.0 | nM | 6.94 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes | 16366605 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 178.0 | nM | 6.75 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 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