Compound Detail
CHEMBL4857046
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COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4cc(F)c(F)c(OC)c4)C2C3)cc1
Basic Information
| ChEMBL ID | CHEMBL4857046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAGAGBQKNPFAEQ-ZYOOMIPPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
5.26
ALogP
5
HBA
1
HBD
56.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.1
IC50 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL3368 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
| Glucocorticoid receptor CHEMBL3368 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 3.162 | nM | 8.5 | Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... | 34676039 |
| Glucocorticoid receptor | EC50 | = | 7.943 | nM | 8.1 | Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfecte... | 34676039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676039 | 10.1021/acsmedchemlett.1c00379 | Glucocorticoid receptor | 8 |
Data from ChEMBL 36 via Core Engine