Compound Detail
CHEMBL237973
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CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL237973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXRNZFWAVGCOCZ-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
4.69
ALogP
5
HBA
3
HBD
93.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
EC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.52 | 8.1675 | 3.0 | 4 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.11 | 8.04 | 7.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 3.02 | nM | 8.52 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 3.631 | nM | 8.44 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 7.762 | nM | 8.11 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 9.772 | nM | 8.01 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | EC50 | = | 10.72 | nM | 7.97 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 19.95 | nM | 7.7 | Binding affinity to glucocorticoid receptor | 17616395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Glucocorticoid receptor | 12 |
Data from ChEMBL 36 via Core Engine