Compound Detail
CHEMBL361245
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CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL361245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWFYSQMTEOIJJG-JMDRYLRSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.9
MW (Da)
4.61
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 8.33 | 7.7333 | 4.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.9 | nM | 9.05 | Inhibition of CHO-K1 cells expressing glucocorticoid receptor | 15456242 |
| Androgen receptor | IC50 | = | 4.7 | nM | 8.33 | Inhibition of AR-dimerization in CHO-K1 cells expressing human androgen receptor | 15456242 |
| Androgen receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human androgen receptor expressed in Escherichia coli | 15456242 |
| Androgen receptor | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation | 15456242 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456242 | 10.1021/jm0342515 | Androgen receptor | 3 |
| 15456242 | 10.1021/jm0342515 | Glucocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine