Compound Detail
CHEMBL63241
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CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CSC(CCO)C(=O)[O-])O1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL63241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOTNNAYDAIWASY-WPKFVGICSA-M |
| Parent Compound | CHEMBL1205194 |
| Active Moiety | CHEMBL1205194 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
2.94
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 6.71 | 6.395 | 194.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 194.0 | nM | 6.71 | Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor | 10633034 |
| Glucocorticoid receptor | IC50 | = | 827.0 | nM | 6.08 | Inhibition of [3H]dexamethasone binding to human Glucocorticoid Receptor | 10633034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10633034 | 10.1021/jm990436t | Glucocorticoid receptor | 2 |
Data from ChEMBL 36 via Core Engine