Compound Detail
CHEMBL4072079
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C=C(C)C[C@@](O)([C@@H](Nc1cccc2c(=O)[nH]ccc12)c1cc(Br)ccc1O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4072079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWATWPNPJNMBOV-PZJWPPBQSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.3
MW (Da)
5.41
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.7 | 7.35 | 19.9 | 4 |
| Progesterone receptor CHEMBL208 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 19.95 | nM | 7.7 | Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 19.95 | nM | 7.7 | Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 63.1 | nM | 7.2 | Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 158.49 | nM | 6.8 | Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... | 28043796 |
| Progesterone receptor | IC50 | = | 630.96 | nM | 6.2 | 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 | Androgen receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Mineralocorticoid receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Progesterone receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Liver | 1 |
Data from ChEMBL 36 via Core Engine