Compound Detail
CHEMBL382614
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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL382614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNZWDWPFTHLSHQ-WFLSRWDRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
8.29
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 6.55 | 5.435 | 280.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.16 | 5.79 | 690.0 | 2 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 690.0 | nM | 6.16 | Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3840.0 | nM | 5.42 | Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells | 16759088 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of human recombinant 17-beta-HSD2 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of human recombinant 11betaHSD2 transfected in intact 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 | HEK293 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine