Compound Detail
CHEMBL4645052
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O=c1ccnc(SCc2cc(=O)oc3cc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])ccc23)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4645052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNMOKQXAFWMANL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
2.84
ALogP
10
HBA
1
HBD
162.5
PSA (Ų)
0.10
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chikungunya virus CHEMBL4296563 | EC50 | 4.89 | 4.89 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chikungunya virus | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against CHIKV | 30496988 |
| Chikungunya virus | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against CHIKV | 27484512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30496988 | 10.1016/j.ejmech.2018.11.017 | Chikungunya virus | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Chikungunya virus | 1 |
Data from ChEMBL 36 via Core Engine