Compound Detail
CHEMBL2035569
CALONCOBIC ACID B Enter ChEMBL ID:
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C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2035569 |
| Name | CALONCOBIC ACID B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDJQHANSLSJHNN-XEPWAXDFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.7
MW (Da)
5.40
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as conversion... | 22360639 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion... | 22360639 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion... | 22360639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22360639 | 10.1021/np200831c | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 22360639 | 10.1021/np200831c | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
Data from ChEMBL 36 via Core Engine