Compound Detail
CHEMBL221749
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL221749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKOUEAKRBUYDJE-BONVTDFDSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.52
ALogP
3
HBA
1
HBD
41.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 597.83 | nM | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
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 human 11beta-HSD1 over expressed in CHO cells by whole cell assay | 17266194 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 4.0 | nM | 8.4 | Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA | 17266194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266194 | 10.1021/jm061214f | Rattus norvegicus | 4 |
| 17266194 | 10.1021/jm061214f | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
Data from ChEMBL 36 via Core Engine