Compound Detail
CHEMBL1834536
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C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CN6CCOCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL1834536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBZXUDZFZNREME-DFBFCLLYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
3.16
ALogP
8
HBA
2
HBD
105.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.15
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 0.71 | nM | 9.15 | Agonist activity at GR in human SW1353 cells transfected with luciferase gene li... | 21880489 |
| PBMC | IC50 | = | 1.81 | nM | 8.74 | Inhibition of TNFalpha release in human PBMC by ELISA assay | 21880489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21880489 | 10.1016/j.bmcl.2011.07.106 | Glucocorticoid receptor | 1 |
| 21880489 | 10.1016/j.bmcl.2011.07.106 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine