Compound Detail
CHEMBL463031
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](c3ccc(C#N)cc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL463031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRRFWTVWZPSRQE-SWHJIRTISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.66
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus... | 19185488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19185488 | 10.1016/j.bmcl.2009.01.026 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Liver microsomes | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine