Compound Detail
CHEMBL4575144
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CC(O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4575144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYFATUYLXDBXOD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
427.3
MW (Da)
3.39
ALogP
6
HBA
2
HBD
125.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 7.31 | 7.31 | 49.2 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.11 | 5.11 | 7710.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.93 | 4.93 | 11770.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 4.91 | 4.91 | 12390.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.79 | 4.79 | 16390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 49.2 | nM | 7.31 | Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... | 27131065 |
| LNCaP | IC50 | = | 7710.0 | nM | 5.11 | Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... | 27131065 |
| CWR22R | IC50 | = | 11770.0 | nM | 4.93 | Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... | 27131065 |
| VCaP | IC50 | = | 12390.0 | nM | 4.91 | Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... | 27131065 |
| DU-145 | IC50 | = | 16390.0 | nM | 4.79 | Antiproliferative activity against human DU145 cells after 96 hrs by propidium i... | 27131065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131065 | 10.1016/j.ejmech.2016.04.052 | Androgen receptor | 4 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | No relevant target | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | CWR22R | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | DU-145 | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | LNCaP | 1 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | VCaP | 1 |
Data from ChEMBL 36 via Core Engine