Compound Detail
CHEMBL1689172
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CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1689172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVESHABINXPVER-UOEOWSRYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
6.18
ALogP
6
HBA
2
HBD
122.5
PSA (Ų)
0.46
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion... | 21376605 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed a... | 21376605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21376605 | 10.1016/j.bmc.2011.02.005 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 21376605 | 10.1016/j.bmc.2011.02.005 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 21376605 | 10.1016/j.bmc.2011.02.005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine