Compound Detail
CHEMBL373383
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CCCCN(C)C(=O)CCCCCS[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
Basic Information
| ChEMBL ID | CHEMBL373383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGNKNUFQBPNMSA-DJJDEFPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.8
MW (Da)
6.66
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... | 18533708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17110114 | 10.1016/j.bmc.2006.10.055 | 17-beta-hydroxysteroid dehydrogenase type 1 | 8 |
| 17110114 | 10.1016/j.bmc.2006.10.055 | T47D | 3 |
| 17110114 | 10.1016/j.bmc.2006.10.055 | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
| 17110114 | 10.1016/j.bmc.2006.10.055 | Very-long-chain 3-oxoacyl-CoA reductase | 2 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine