Compound Detail
CHEMBL243455
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COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
Basic Information
| ChEMBL ID | CHEMBL243455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLVITMXWYNPPHG-JLPGSUDCSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
7.25
ALogP
6
HBA
2
HBD
71.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
EC50 2 meas. best 9.7
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 9.7 | 9.61 | 0.2 | 2 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.15 | 8.8467 | 0.7 | 3 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 0.2 | nM | 9.7 | Agonist activity at GR by GRE activation assay | 17553679 |
| Glucocorticoid receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human GR expressed in CV1 cells by GRE activation assay | 17705362 |
| Glucocorticoid receptor | IC50 | = | 0.7 | nM | 9.15 | Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-select... | 17553679 |
| Glucocorticoid receptor | IC50 | = | 1.0 | nM | 9.0 | Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 p... | 17705362 |
| Glucocorticoid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of radiolabeled Dexamethasone from glucocorticoid receptor | 17553679 |
| Glucocorticoid receptor | IC50 | = | 4.1 | nM | 8.39 | Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE ac... | 17553679 |
| RPMI-8226 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human RPMI8226 cells after 4 days | 17705362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Glucocorticoid receptor | 7 |
| 17705362 | 10.1021/jm070370z | Glucocorticoid receptor | 4 |
| 17705362 | 10.1021/jm070370z | RPMI-8226 | 2 |
Data from ChEMBL 36 via Core Engine