Compound Detail
CHEMBL397074
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CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCC(N)=O)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL397074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFHOFUPMDXTOPP-JWAOMMGVSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.0
MW (Da)
2.41
ALogP
4
HBA
3
HBD
110.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.92 | 7.5867 | 12.0 | 3 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of mouse 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human 11beta-HSD1 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 12.02 | nM | 7.92 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human 11beta-HSD2 by SPA | 17110106 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 90000.0 | nM | 4.05 | 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