Compound Detail
CHEMBL218096
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CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL218096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRTKULGZKVKGDY-SVYDNSTASA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
1.78
ALogP
6
HBA
3
HBD
88.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.21
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 62.0 | nM | 7.21 | Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 4100.0 | nM | 5.39 | Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201418 | 10.1021/jm0609364 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 17201418 | 10.1021/jm0609364 | ADMET | 1 |
| 17201418 | 10.1021/jm0609364 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine