Compound Detail
CHEMBL4175602
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CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N/C(N)=N/C(=O)CSc2ccc3ccccc3c2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4175602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTOBRSDSPYRGEX-JBRSBNLGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
3.28
ALogP
5
HBA
5
HBD
163.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 0.8 | nM | 9.1 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29843102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Neuraminidase | 1 |
| 29843102 | 10.1016/j.ejmech.2018.05.030 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine