Compound Detail
CHEMBL3706952
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COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(C)cc1)O2)C(C)=CC(C)(C)N3
Basic Information
| ChEMBL ID | CHEMBL3706952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDGSVAXKUPVIHA-UCQKPKSFSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
6.87
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
EC50 1 meas. best 7.42
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.92 | 7.87 | 12.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.9 | nM | 8.72 | Displacement of radiolabeled Dexamethasone from glucocorticoid receptor | 17553679 |
| Glucocorticoid receptor | IC50 | = | 12.0 | nM | 7.92 | Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE ac... | 17553679 |
| Glucocorticoid receptor | IC50 | = | 15.0 | nM | 7.82 | Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-select... | 17553679 |
| Glucocorticoid receptor | EC50 | = | 38.0 | nM | 7.42 | Agonist activity at GR by GRE activation assay | 17553679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Glucocorticoid receptor | 7 |
Data from ChEMBL 36 via Core Engine