Compound Detail
CHEMBL2021500
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C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@](C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2021500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDXYWMGFJXXYFK-GPXOXTDOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
5.60
ALogP
3
HBA
1
HBD
64.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.96 | 7.49 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus... | 19185488 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cell... | 19185488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19185488 | 10.1016/j.bmcl.2009.01.026 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Liver microsomes | 2 |
| 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