Compound Detail
CHEMBL374728
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Basic Information
| ChEMBL ID | CHEMBL374728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPEXEDGEGUHCBA-WDOFSTQFSA-N |
4
Targets
5
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
2.26
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 33.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 333.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 155.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 566.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.0 | % | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 4.2 | 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 | = | 4.0 | nM | 8.4 | Inhibition of human 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 5.0 | nM | 8.3 | Inhibition of mouse 11beta-HSD1 expressed in Escherichia coli by SPA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | Ki | = | 13.0 | nM | 7.89 | Inhibitory activity against rat 11beta-HSD1 | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA | 17201418 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 62000.0 | nM | 4.21 | 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