Compound Detail
CHEMBL4090392
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CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cc(F)cc3nc(C)ncc23)c2ccc(F)c(O)c21
Basic Information
| ChEMBL ID | CHEMBL4090392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWXJCYFLVBYHO-FAORDRHVSA-N |
1
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
5.27
ALogP
5
HBA
3
HBD
78.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.2 | 7.725 | 6.3 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
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 | = | 25.12 | nM | 7.6 | Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 125.89 | nM | 6.9 | Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... | 28043796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Rattus norvegicus | 8 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Glucocorticoid receptor | 7 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | No relevant target | 2 |
| 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