Compound Detail
CHEMBL407968
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CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](CC(=O)NCc3cccnc3)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL407968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUVJNTKMOQNMCM-NZRQHWDYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
4.71
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.57 | 7.57 | 27.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of 17beta-HSD1 expressed in intact human T47D cells after 30 mins | 18329273 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... | 18533708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18329273 | 10.1016/j.bmc.2008.02.059 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine