Compound Detail
CHEMBL550730
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CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL550730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWQRKWSQLQHSQZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
5.17
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.9 | 9.0333 | 0.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.1259 | nM | 9.9 | Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay | 19592247 |
| Glucocorticoid receptor | IC50 | = | 0.1995 | nM | 9.7 | Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay | 19592247 |
| Glucocorticoid receptor | IC50 | = | 31.62 | nM | 7.5 | Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay | 19592247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592247 | 10.1016/j.bmcl.2009.06.020 | Unchecked | 9 |
| 19592247 | 10.1016/j.bmcl.2009.06.020 | Glucocorticoid receptor | 6 |
Data from ChEMBL 36 via Core Engine