Compound Detail
CHEMBL4085241
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CC1(C)C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2ccc(F)c(O)c21
Basic Information
| ChEMBL ID | CHEMBL4085241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZILACWFNZFWDAS-GHTZIAJQSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
4.50
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.2 | 8.0 | 6.3 | 4 |
| Androgen receptor CHEMBL1871 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 6.31 | nM | 8.2 | Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 6.31 | nM | 8.2 | Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 12.59 | nM | 7.9 | Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 19.95 | nM | 7.7 | Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... | 28043796 |
| Androgen receptor | IC50 | = | 316.23 | nM | 6.5 | Binding affinity to recombinant human androgen receptor expressed in baculovirus... | 28043796 |
| Progesterone receptor | IC50 | = | 794.33 | nM | 6.1 | Binding affinity to recombinant human progesterone receptor expressed in baculov... | 28043796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Glucocorticoid receptor | 7 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Progesterone receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Androgen receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Mineralocorticoid receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Liver | 1 |
Data from ChEMBL 36 via Core Engine