Compound Detail
CHEMBL457722
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Basic Information
| ChEMBL ID | CHEMBL457722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYWPLIFCHQRPAI-KDURUIRLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
3.95
ALogP
5
HBA
0
HBD
37.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| PC-3 CHEMBL390 | Ki | 7.89 | 7.89 | 12.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.16 | 6.16 | 687.0 | 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 | = | 4.95 | nM | 8.3 | Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane | 19053780 |
| PC-3 | Ki | = | 12.9 | nM | 7.89 | Antiproliferative activity against human PC3 cells expressing EBP after 48 hrs b... | 19053780 |
| Unchecked | Ki | = | 687.0 | nM | 6.16 | Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane... | 19053780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053780 | 10.1021/jm800965b | Unchecked | 3 |
| 19053780 | 10.1021/jm800965b | PC-3 | 2 |
| 19053780 | 10.1021/jm800965b | Sigma non-opioid intracellular receptor 1 | 1 |
| 19053780 | 10.1021/jm800965b | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
Data from ChEMBL 36 via Core Engine