Compound Detail
CHEMBL4787055
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COc1cc(-c2noc(C(F)(F)F)n2)cc([N+](=O)[O-])c1OCCCc1cc(C(=O)N(C)C)no1
Basic Information
| ChEMBL ID | CHEMBL4787055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJUVUXBTFBBJJE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
3.37
ALogP
10
HBA
0
HBD
146.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| rhinovirus B14 CHEMBL613759 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| rhinovirus A2 CHEMBL612678 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Coxsackievirus B3 CHEMBL613554 | IC50 | 6.44 | 5.855 | 365.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| rhinovirus B14 | IC50 | = | 200.0 | nM | 6.7 | Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... | 31881489 |
| rhinovirus A2 | IC50 | = | 320.0 | nM | 6.5 | Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 365.0 | nM | 6.44 | Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 840.0 | nM | 6.08 | Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 880.0 | nM | 6.06 | Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 14470.0 | nM | 4.84 | Antiviral activity against Coxsackievirus B3 Nancy infected in human HeLa cell l... | 31881489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31881489 | 10.1016/j.ejmech.2019.112007 | Coxsackievirus B3 | 5 |
| 31881489 | 10.1016/j.ejmech.2019.112007 | HeLa | 1 |
| 31881489 | 10.1016/j.ejmech.2019.112007 | rhinovirus A2 | 1 |
| 31881489 | 10.1016/j.ejmech.2019.112007 | rhinovirus B5 | 1 |
| 31881489 | 10.1016/j.ejmech.2019.112007 | rhinovirus B14 | 1 |
Data from ChEMBL 36 via Core Engine