Compound Detail
CHEMBL235205
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Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL235205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLEMAWPZKNFCDI-UHFFFAOYSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.61
ALogP
5
HBA
3
HBD
93.2
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.07
EC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.07 | 7.57 | 8.5 | 5 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.02 | 6.92 | 95.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 8.511 | nM | 8.07 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 9.55 | nM | 8.02 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | IC50 | = | 20.89 | nM | 7.68 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | IC50 | = | 30.2 | nM | 7.52 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 95.5 | nM | 7.02 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 151.36 | nM | 6.82 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 275.42 | nM | 6.56 | Antagonist activity at glucocorticoid receptor in human A549 cells transfected w... | 17616395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Glucocorticoid receptor | 13 |
Data from ChEMBL 36 via Core Engine