Compound Detail
CHEMBL211039
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CC(=O)OC1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CCC(C(C)CCC(=O)O)[C@@]1(C)CC3=O
Basic Information
| ChEMBL ID | CHEMBL211039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIKRXLHICUVFAL-PCIHFJPFSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.53
ALogP
5
HBA
1
HBD
97.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.84 | 6.615 | 144.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 5.68 | 5.305 | 2090.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 5.4 | 5.4 | 3950.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 144.0 | nM | 6.84 | Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells | 16759088 |
| Glucocorticoid receptor | IC50 | = | 2090.0 | nM | 5.68 | Inhibition of GR-mediated transactivation of galactosidase reporter gene in HEK2... | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 3950.0 | nM | 5.4 | Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells | 16759088 |
| Glucocorticoid receptor | IC50 | = | 11800.0 | nM | 4.93 | Inhibition of GR-mediated transactivation of galactosidase reporter gene in HEK2... | 16759088 |
| Mineralocorticoid receptor | IC50 | = | 21000.0 | nM | 4.68 | Antagonist activity against MR | 16759088 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 28300.0 | nM | 4.55 | Inhibition of human recombinant 17-beta-HSD2 expressed in HEK293 cells | 16759088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759088 | 10.1021/jm0600794 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 16759088 | 10.1021/jm0600794 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 16759088 | 10.1021/jm0600794 | Glucocorticoid receptor | 2 |
| 16759088 | 10.1021/jm0600794 | HEK293 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 16759088 | 10.1021/jm0600794 | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine