Compound Detail
CHEMBL246678
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CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](c1nnn[nH]1)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL246678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDLVFSDWSGBQTI-NXTHNAPESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
3.41
ALogP
5
HBA
2
HBD
92.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.96 | 7.73 | 11.0 | 3 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of mouse 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 10.96 | nM | 7.96 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human 11beta-HSD2 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of mouse 11beta-HSD2 by SPA | 17110106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17110106 | 10.1016/j.bmcl.2006.10.074 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 17110106 | 10.1016/j.bmcl.2006.10.074 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 17110106 | 10.1016/j.bmcl.2006.10.074 | ADMET | 1 |
| 18314331 | 10.1016/j.bmcl.2008.02.042 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine