Compound Detail
CHEMBL2402461
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C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)Nc5cccc6ccccc56)[C@H]4CC[C@]3(C2)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2402461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGYMDBRMYXHDIS-TWUALPNMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
5.62
ALogP
3
HBA
4
HBD
81.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.58 | 6.58 | 266.1 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 266.1 | nM | 6.58 | Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as ... | 23747808 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human 11beta-HSD2 | 23747808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23747808 | 10.1016/j.ejmech.2013.05.010 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 23747808 | 10.1016/j.ejmech.2013.05.010 | Unchecked | 2 |
| 23747808 | 10.1016/j.ejmech.2013.05.010 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
Data from ChEMBL 36 via Core Engine