Compound Detail
CHEMBL1917246
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C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL1917246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDEMFGNHMOFJQZ-WLUKJSDMSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
5.25
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.50
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.77
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.72 | 8.305 | 1.9 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Glucocorticoid receptor CHEMBL3368 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 1.9 | nM | 8.72 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 21944381 |
| Glucocorticoid receptor | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human glucocorticoid receptor | 21944381 |
| Glucocorticoid receptor | EC50 | = | 17.0 | nM | 7.77 | Transactivation activity at glucocorticoid receptor in human HepG2 cells express... | 21944381 |
| Glucocorticoid receptor | EC50 | = | 27.0 | nM | 7.57 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 21944381 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21944381 | 10.1016/j.bmcl.2011.08.108 | Glucocorticoid receptor | 7 |
Data from ChEMBL 36 via Core Engine