Compound Detail
CHEMBL218006
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Basic Information
| ChEMBL ID | CHEMBL218006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNHNFKZUNFPPQE-MADCSZMMSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
3.43
ALogP
3
HBA
1
HBD
41.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.66
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 7.66 | 7.66 | 22.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.133 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 14448.5 | nM | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]cortisone from human recombinant 11beta-HSD1 by SPA | 17266194 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli using ... | 19053753 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human 11beta-HSD1 over expressed in CHO cells by whole cell assay | 17266194 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 130.0 | nM | 6.89 | Inhibition of murine 11beta-HSD1 | 17266194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266194 | 10.1021/jm061214f | 11-beta-hydroxysteroid dehydrogenase 1 | 6 |
| 17266194 | 10.1021/jm061214f | Rattus norvegicus | 4 |
| 17266194 | 10.1021/jm061214f | Mus musculus | 4 |
| 19053753 | 10.1021/jm801073z | Hepatocyte | 2 |
| 19053753 | 10.1021/jm801073z | Cytochrome P450 3A4 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 17266194 | 10.1021/jm061214f | Glucocorticoid receptor | 1 |
| 19053753 | 10.1021/jm801073z | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
| 19053753 | 10.1021/jm801073z | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine