Compound Detail
CHEMBL4785393
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CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2[N+](=O)[O-])on1
Basic Information
| ChEMBL ID | CHEMBL4785393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTSZNBDXYJDGPA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.3
MW (Da)
3.84
ALogP
10
HBA
0
HBD
143.6
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus B3 CHEMBL613554 | IC50 | 6.83 | 6.3267 | 148.0 | 3 |
| rhinovirus B14 CHEMBL613759 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
| rhinovirus A2 CHEMBL612678 | IC50 | 4.32 | 4.32 | 47660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus B3 | IC50 | = | 148.0 | nM | 6.83 | Antiviral activity against wild type Coxsackievirus B3 97927 infected in human H... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 180.0 | nM | 6.75 | Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207M/I... | 31881489 |
| rhinovirus B14 | IC50 | = | 2930.0 | nM | 5.53 | Antiviral activity against Rhinovirus B14 infected in human HeLa cell line asses... | 31881489 |
| Coxsackievirus B3 | IC50 | = | 3990.0 | nM | 5.4 | Antiviral activity against pleconaril-resistant Coxsackievirus B3 97927 11207T/I... | 31881489 |
| rhinovirus A2 | IC50 | = | 47660.0 | nM | 4.32 | Antiviral activity against Rhinovirus A2 infected in human HeLa cell line assess... | 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