Compound Detail
CHEMBL368906
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O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL368906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYCAMUVZQFDBSO-GHXBURCUSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
2.93
ALogP
4
HBA
0
HBD
80.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.3 | 7.78 | 5.0 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 5.0 | nM | 8.3 | Inhibition of [3H]-DHT binding to T877A androgen receptor of LNCaP cells | 15603960 |
| Androgen receptor | Ki | = | 55.0 | nM | 7.26 | Inhibition of [3H]DHT binding to androgen receptor of MDA-453 cells | 15603960 |
| Androgen receptor | IC50 | = | 119.0 | nM | 6.92 | Inhibition of human androgen receptor of breast carcinoma MDA-453 cells in repor... | 15603960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603960 | 10.1016/j.bmcl.2004.10.051 | Androgen receptor | 5 |
Data from ChEMBL 36 via Core Engine