Compound Detail
CHEMBL5439877
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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(CN6CCNCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL5439877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWHGLJFEMCPATK-DFBFCLLYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
2.73
ALogP
8
HBA
3
HBD
108.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.48
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 33.0 | nM | 7.48 | Agonist activity at glucocorticoid receptor (unknown origin) expressed in K562 c... | 38516594 |
| Glucocorticoid receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibition of glucocorticoid receptor (unknown origin) | 38516594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38516594 | 10.1039/d3md00674c | Glucocorticoid receptor | 2 |
| 38516594 | 10.1039/d3md00674c | ADMET | 1 |
Data from ChEMBL 36 via Core Engine