Compound Detail
CHEMBL197220
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Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(S(C)(=O)=O)cc4)no3)(CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL197220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIGDFFXQXGRMSI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
5.50
ALogP
8
HBA
0
HBD
103.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.31 | 8.31 | 4.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.8 | nM | 8.74 | Inhibitory activity against mouse 11beta-HSD1 | 16185866 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.9 | nM | 8.31 | Inhibitory activity against human 11beta-HSD1 | 16185866 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.898 | nM | 8.31 | Inhibition of 11beta-HSD1 | 18314331 |
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