Compound Detail
CHEMBL4580745
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CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4580745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BILACUPNENPNBG-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.4
MW (Da)
5.11
ALogP
5
HBA
2
HBD
92.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.93 | 4.93 | 11660.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.92 | 4.92 | 11970.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 4.89 | 4.89 | 12790.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.76 | 4.76 | 17530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 332.0 | nM | 6.48 | Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... | 27131065 |
| LNCaP | IC50 | = | 11660.0 | nM | 4.93 | Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... | 27131065 |
| CWR22R | IC50 | = | 11970.0 | nM | 4.92 | Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... | 27131065 |
| VCaP | IC50 | = | 12790.0 | nM | 4.89 | Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... | 27131065 |
| DU-145 | IC50 | = | 17530.0 | nM | 4.76 | 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