Compound Detail
CHEMBL566823
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C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1
Basic Information
| ChEMBL ID | CHEMBL566823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXYPXNYCWKYRQT-ZKMPZPQNSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
5.20
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.65
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.49
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 6.49 | 6.025 | 324.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of GS-red from human glucocorticoid receptor by fluorescent polariz... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 324.0 | nM | 6.49 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
| Glucocorticoid receptor | EC50 | = | 2750.0 | nM | 5.56 | Transrepression activity at glucocorticoid receptor expressed in human A549 cell... | 20047280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20047280 | 10.1021/jm901551w | Glucocorticoid receptor | 6 |
| 20047280 | 10.1021/jm901551w | Mineralocorticoid receptor | 2 |
| 20047280 | 10.1021/jm901551w | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine