Compound Detail
CHEMBL403039
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CC12CCC(C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4c(Br)cccc34)C(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL403039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHDSEDNFPONYAJ-BANKROOTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
445.3
MW (Da)
3.96
ALogP
5
HBA
0
HBD
89.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]DHT from human androgen receptor in MDA453 cells | 18291644 |
| Androgen receptor | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... | 18291644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18291644 | 10.1016/j.bmcl.2008.02.006 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine