Compound Detail
CHEMBL2152230
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C[C@]1(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2152230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQECPTOKFUXHOW-FCNBXJQRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.0
MW (Da)
2.81
ALogP
5
HBA
2
HBD
110.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of human 11betaHSD1 by scintillation proximity assay | 24900382 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 146.0 | nM | 6.84 | Inhibition of mouse 11betaHSD1 by scintillation proximity assay | 24900382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900382 | 10.1021/ml300144n | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 24900382 | 10.1021/ml300144n | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine