Compound Detail
CHEMBL217917
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Basic Information
| ChEMBL ID | CHEMBL217917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNSQYEZFDGACIR-CXAITDPASA-N |
4
Targets
5
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
2.33
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.3
IC50 2 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 383.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 120.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 66.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 58.0 | % | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | = | 7.0 | nM | 8.15 | Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 52.0 | nM | 7.28 | Inhibitory activity against rat 11beta-HSD1 | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 71.0 | nM | 7.15 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 56000.0 | nM | 4.25 | Inhibitory activity against human 11beta-HSD2 by SPA | 17201418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201418 | 10.1021/jm0609364 | Mus musculus | 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 |
Data from ChEMBL 36 via Core Engine