Compound Detail
CHEMBL1270994
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CONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1270994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZVTVRBLIPGVFA-BDANYOJNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.7
MW (Da)
6.01
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.03 | 6.03 | 929.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Selectivity ratio of IC50 for human recombinant 11beta-HSD2 to IC50 for human re... | 20851614 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 929.0 | nM | 6.03 | Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed a... | 20851614 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 2130.0 | nM | 5.67 | Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed a... | 20851614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20851614 | 10.1016/j.bmc.2010.08.046 | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 20851614 | 10.1016/j.bmc.2010.08.046 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
| 20851614 | 10.1016/j.bmc.2010.08.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine