Compound Detail
CHEMBL1834542
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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(CSc6ccc(O)cc6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL1834542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLPRCLIUQYDWKQ-BFQQSILCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
5.33
ALogP
8
HBA
3
HBD
113.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.73
IC50 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PBMC CHEMBL613107 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PBMC | IC50 | = | 0.06 | nM | 10.22 | Inhibition of TNFalpha release in human PBMC by ELISA assay | 21880489 |
| Glucocorticoid receptor | EC50 | = | 1.87 | nM | 8.73 | Agonist activity at GR in human SW1353 cells transfected with luciferase gene li... | 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