Compound Detail
CHEMBL5081936
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COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3[C@@H]2N(C)[C@@H]2CCCC[C@H]2N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL5081936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXCGPNWHOCOIOC-MQSCRBSSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.81
ALogP
7
HBA
0
HBD
91.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eastern equine encephalitis virus CHEMBL612725 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Venezuelan equine encephalitis virus CHEMBL613726 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eastern equine encephalitis virus | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against eastern equine encephalitis virus infected in African... | 35450382 |
| Venezuelan equine encephalitis virus | EC50 | = | 4700.0 | nM | 5.33 | Antiviral activity against Venezuelan equine encephalitis virus infected in Afri... | 35450382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450382 | 10.1021/acsmedchemlett.1c00539 | Vero 76 | 1 |
| 35450382 | 10.1021/acsmedchemlett.1c00539 | Venezuelan equine encephalitis virus | 1 |
| 35450382 | 10.1021/acsmedchemlett.1c00539 | Eastern equine encephalitis virus | 1 |
Data from ChEMBL 36 via Core Engine