Compound Detail
CHEMBL365921
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N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)Oc4ccc(F)cc4)N3C2=O)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL365921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGXLWIVNSOFBSU-WQTXXOFMSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
3.64
ALogP
5
HBA
0
HBD
94.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 6.24 | 5.985 | 580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]DHT from androgen receptor of human MDA-453 cells | 15546739 |
| Androgen receptor | IC50 | = | 580.0 | nM | 6.24 | In vitro antagonistic activity against androgen receptor of MDA-453 cells | 15546739 |
| Androgen receptor | IC50 | = | 1870.0 | nM | 5.73 | In vitro antagonistic activity against mutant androgen receptor of LNCap cells | 15546739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546739 | 10.1016/j.bmcl.2004.09.049 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine