Compound Detail
CHEMBL4645319
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NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(C(F)(F)F)cc4Cl)S1(=O)=O)C(C3)C2
Basic Information
| ChEMBL ID | CHEMBL4645319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALGBUNXBBMVLMQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
583.5
MW (Da)
3.57
ALogP
4
HBA
2
HBD
112.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cor... | 31759849 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cor... | 31759849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31759849 | 10.1016/j.bmcl.2019.126787 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
Data from ChEMBL 36 via Core Engine