Compound Detail
CHEMBL4638713
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CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4638713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQDMMZFERSZRCV-GSWOMDGUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
3.25
ALogP
7
HBA
3
HBD
113.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tick-borne encephalitis virus | EC50 | = | 6.0 | nM | 8.22 | Antiviral activity against TBEV Absettarov infected in porcine PEK cells assesse... | 32199731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32199731 | 10.1016/j.bmcl.2020.127100 | Unchecked | 2 |
| 32199731 | 10.1016/j.bmcl.2020.127100 | Tick-borne encephalitis virus | 1 |
Data from ChEMBL 36 via Core Engine