Compound Detail
CHEMBL219142
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O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL219142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSFYSFYPFBYYCS-VWPUDVFHSA-N |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
2.28
ALogP
5
HBA
2
HBD
68.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.1 | 8.1 | 8.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2400.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 683.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 65.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 1.3 | 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 | = | 6.0 | nM | 8.22 | Inhibitory activity against rat 11beta-HSD1 | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human 11beta-HSD-1 | 21983439 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 34.0 | nM | 7.47 | Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17201418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201418 | 10.1021/jm0609364 | Rattus norvegicus | 6 |
| 17201418 | 10.1021/jm0609364 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 17201418 | 10.1021/jm0609364 | 11-beta-hydroxysteroid dehydrogenase type 2 | 3 |
| 17201418 | 10.1021/jm0609364 | Liver microsomes | 2 |
| 17201418 | 10.1021/jm0609364 | ADMET | 1 |
| 21983439 | 10.1016/j.bmcl.2011.09.055 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine