Compound Detail
CHEMBL5417330
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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(Cc4cccc(N)c4)cc3)O[C@]12C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL5417330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPEPSOPXQDGEHP-MJHMFWKOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
4.46
ALogP
7
HBA
3
HBD
119.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.37
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of glucocorticoid receptor (unknown origin) | 38516594 |
| Glucocorticoid receptor | EC50 | = | 43.0 | nM | 7.37 | 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 |
Data from ChEMBL 36 via Core Engine