Compound Detail
CHEMBL4523011
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CC(O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4523011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHRQNLJHQFDZHA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
477.3
MW (Da)
4.27
ALogP
6
HBA
2
HBD
125.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 7.14 | 7.14 | 72.2 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.12 | 5.12 | 7650.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 5.08 | 5.08 | 8380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 72.2 | nM | 7.14 | Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... | 27131065 |
| CWR22R | IC50 | = | 5550.0 | nM | 5.26 | Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... | 27131065 |
| LNCaP | IC50 | = | 5690.0 | nM | 5.25 | Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... | 27131065 |
| DU-145 | IC50 | = | 7650.0 | nM | 5.12 | Antiproliferative activity against human DU145 cells after 96 hrs by propidium i... | 27131065 |
| VCaP | IC50 | = | 8380.0 | nM | 5.08 | Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... | 27131065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27131065 | 10.1016/j.ejmech.2016.04.052 | ADMET | 5 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | Androgen receptor | 4 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | HepG2 | 4 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | CWR22R | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | DU-145 | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | LNCaP | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | VCaP | 2 |
| 27131065 | 10.1016/j.ejmech.2016.04.052 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine