Compound Detail
CHEMBL489320
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC#N)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL489320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHSUMNRQVFTRRP-KLHJMIIUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
4.92
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.55 | 7.8133 | 2.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human recombinant 11beta-HSD1 expressed in baculovirus system by s... | 19217779 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human recombinant 11beta-HSD1 expressed HEK293 cells by scintillat... | 19217779 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 130.0 | nM | 6.89 | 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 | 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