Compound Detail
CHEMBL3287115
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O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc2c(s1)CSc1cc(Cl)c(Cl)cc1-2
Basic Information
| ChEMBL ID | CHEMBL3287115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJPULCRKCDKPZ-QRVIBDJDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.4
MW (Da)
5.73
ALogP
8
HBA
2
HBD
117.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.98 | 4.865 | 10500.0 | 2 |
| Eukaryotic translation initiation factor 4E CHEMBL4848 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human CRL2813 cells assessed as inhibition of... | 24827861 |
| Eukaryotic translation initiation factor 4E | IC50 | = | 14000.0 | nM | 4.85 | Displacement of N-alpha-fluorescein tagged eIF4G-derived peptide from GST-DN26-e... | 24827861 |
| NON-PROTEIN TARGET | IC50 | = | 17700.0 | nM | 4.75 | Antiproliferative activity against human CRL2351 cells assessed as inhibition of... | 24827861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24827861 | 10.1021/jm401733v | NON-PROTEIN TARGET | 2 |
| 24827861 | 10.1021/jm401733v | Eukaryotic translation initiation factor 4E | 1 |
| 24827861 | 10.1021/jm401733v | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine