Compound Detail
CHEMBL375156
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CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL375156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSIROJJHJFVYIR-AZXBVUDKSA-N |
3
Targets
5
Activities
2
Assay Types
13
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.67
ALogP
5
HBA
2
HBD
68.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.3 | 7.92 | 5.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 116.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 55.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 83.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 65.0 | % | Mus musculus |
| F | 37.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 4.0 | nM | 8.4 | Inhibitory activity against rat 11beta-HSD1 | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of... | 19053753 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 15.0 | nM | 7.82 | Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17201418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201418 | 10.1021/jm0609364 | 11-beta-hydroxysteroid dehydrogenase 1 | 10 |
| 17201418 | 10.1021/jm0609364 | Mus musculus | 6 |
| 17201418 | 10.1021/jm0609364 | Rattus norvegicus | 6 |
| 17201418 | 10.1021/jm0609364 | 11-beta-hydroxysteroid dehydrogenase type 2 | 3 |
| 17201418 | 10.1021/jm0609364 | Liver microsomes | 2 |
| 17201418 | 10.1021/jm0609364 | ADMET | 1 |
| 19053753 | 10.1021/jm801073z | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine