Compound Detail
CHEMBL490353
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C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CO)C3
Basic Information
| ChEMBL ID | CHEMBL490353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRBLTWPEPGRXQN-PEVZUJSLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
3.21
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.91 | 5.91 | 1236.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 5.49 | 5.49 | 3216.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1236.0 | nM | 5.91 | Inhibition of human 11beta-HSD1 expressed in HEK293 cell microsomes assessed as ... | 23747808 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3216.0 | nM | 5.49 | Inhibition of mouse 11beta-HSD1 expressed in HEK293 cell microsomes assessed as ... | 23747808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12398544 | 10.1021/np020191e | NON-PROTEIN TARGET | 4 |
| 24997688 | 10.1016/j.bmcl.2014.06.039 | Neutrophil | 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 |
| 23747808 | 10.1016/j.ejmech.2013.05.010 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 8786370 | 10.1021/np960416j | Human immunodeficiency virus 1 | 1 |
| 9584397 | 10.1021/np970497z | Unchecked | 1 |
| 19928884 | 10.1021/np9005579 | NON-PROTEIN TARGET | 1 |
| 19928884 | 10.1021/np9005579 | HeLa | 1 |
| 19928884 | 10.1021/np9005579 | B16 | 1 |
| 24997688 | 10.1016/j.bmcl.2014.06.039 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine