Compound Detail
CHEMBL2021502
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
C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2021502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PASMOZGIQBLURM-SOIKWTOOSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.89
ALogP
3
HBA
2
HBD
83.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.62 | 7.8333 | 2.4 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by s... | 19217779 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillat... | 19217779 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillat... | 19217779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217779 | 10.1016/j.bmcl.2009.01.058 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 19217779 | 10.1016/j.bmcl.2009.01.058 | Liver microsomes | 2 |
| 19217779 | 10.1016/j.bmcl.2009.01.058 | Rattus norvegicus | 2 |
| 19217779 | 10.1016/j.bmcl.2009.01.058 | Hepatocyte | 2 |
| 19217779 | 10.1016/j.bmcl.2009.01.058 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 19217779 | 10.1016/j.bmcl.2009.01.058 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine