Compound Detail
CHEMBL402807
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O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL402807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHLVNOWGDADEKP-STONLHKKSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
2.41
ALogP
5
HBA
0
HBD
89.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3856.85 | ng.hr.mL-1 | Mus musculus |
| Cmax | 100000.0 | nM | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]DHT from human androgen receptor in MDA453 cells | 18291644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18291644 | 10.1016/j.bmcl.2008.02.006 | Mus musculus | 3 |
| 18291644 | 10.1016/j.bmcl.2008.02.006 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine