Compound Detail
CHEMBL426835
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COc1ccc(-c2noc(C34CCC(c5nnc(-c6ccccc6C(F)(F)F)n5C)(CC3)CC4)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL426835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTFSKFDIHUCRKB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
5.50
ALogP
8
HBA
0
HBD
91.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.39 | 8.39 | 4.1 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.1 | nM | 8.39 | Inhibitory activity against human 11beta-HSD1 | 16185866 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.074 | nM | 8.39 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.5 | nM | 8.35 | Inhibitory activity against mouse 11beta-HSD1 | 16185866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16185866 | 10.1016/j.bmcl.2005.08.052 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 18314331 | 10.1016/j.bmcl.2008.02.042 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine