Compound Detail
CHEMBL4634980
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O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
Basic Information
| ChEMBL ID | CHEMBL4634980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMGZCFXCMATIAO-AZUODYCOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
2.60
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tick-borne encephalitis virus | EC50 | = | 7.7 | nM | 8.11 | 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