Compound Detail
CHEMBL429466
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COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CNCC(F)(F)F)O2)C(C)=CC(C)(C)N3
Basic Information
| ChEMBL ID | CHEMBL429466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZWRZVFUZNYXMF-NHDPSOOVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
7.28
ALogP
6
HBA
3
HBD
62.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
EC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at human GR expressed in CV1 cells by GRE activation assay | 17705362 |
| Glucocorticoid receptor | IC50 | = | 0.9 | nM | 9.05 | Activity at human GR expressed in NHDFneo cells assessed as inhibition of IL-6 p... | 17705362 |
| RPMI-8226 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human RPMI8226 cells after 4 days | 17705362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17705362 | 10.1021/jm070370z | Glucocorticoid receptor | 4 |
| 17705362 | 10.1021/jm070370z | RPMI-8226 | 2 |
Data from ChEMBL 36 via Core Engine