Compound Detail
CHEMBL3422416
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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3422416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVKPXFJHPNYMGT-NRAQGITCSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
388.6
MW (Da)
4.30
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.47 | 7.47 | 34.1 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 34.1 | nM | 7.47 | Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of human 11beta-HSD2 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25590374 | 10.1021/np500896n | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 25590374 | 10.1021/np500896n | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 25590374 | 10.1021/np500896n | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine