Compound Detail
CHEMBL5435559
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C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(CN4CCNCC4)cc3)O[C@]12C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL5435559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYRFOYFUBSINON-XDCYLPOVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
2.69
ALogP
8
HBA
3
HBD
108.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.08
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 53.0 | nM | 7.28 | Inhibition of glucocorticoid receptor (unknown origin) | 38516594 |
| Glucocorticoid receptor | EC50 | = | 84.0 | nM | 7.08 | Agonist activity at glucocorticoid receptor (unknown origin) expressed in K562 c... | 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