Compound Detail
CHEMBL2311153
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Basic Information
| ChEMBL ID | CHEMBL2311153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVSWWUWQVAQPJR-BJUDXGSMSA-N |
| Parent Compound | CHEMBL408867 |
| Active Moiety | CHEMBL408867 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
3.50
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931 | Ki | 8.77 | 8.7667 | 1.7 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.36 | 8.36 | 4.4 | 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 | = | 1.7 | nM | 8.77 | Binding affinity to EBP | 22136765 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 1.7 | nM | 8.77 | Binding affinity to EBP | 22853801 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 1.72 | nM | 8.76 | Binding affinity to emopamil binding protein | 21481592 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 4.4 | nM | 8.36 | Binding affinity to human brain sigma1 receptor | 23566245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23566245 | 10.1021/jm301734g | Nucleic Acid | 6 |
| 23566245 | 10.1021/jm301734g | Brain | 2 |
| 21481592 | 10.1016/j.bmc.2011.03.037 | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 22136765 | 10.1016/j.bmc.2011.11.002 | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 22853801 | 10.1021/jm300371c | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 23566245 | 10.1021/jm301734g | Unchecked | 1 |
| 23566245 | 10.1021/jm301734g | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine