Compound Detail
CHEMBL235208
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COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL235208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRXSCWKFYGUTJR-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.13
ALogP
6
HBA
3
HBD
102.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
EC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.34 | 8.38 | 0.5 | 4 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.92 | 8.36 | 1.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.4571 | nM | 9.34 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 1.202 | nM | 8.92 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 5.495 | nM | 8.26 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | IC50 | = | 6.761 | nM | 8.17 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | EC50 | = | 15.85 | nM | 7.8 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 17.78 | nM | 7.75 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Glucocorticoid receptor | 13 |
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Progesterone receptor | 2 |
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine