Compound Detail
CHEMBL3818553
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CCCCCCOP(=O)(O)[C@@H]1C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
Basic Information
| ChEMBL ID | CHEMBL3818553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQOCYKVVEANKGY-MKXGPGLRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
3.34
ALogP
4
HBA
5
HBD
137.5
PSA (Ų)
0.13
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.37
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 7.37 | 7.37 | 43.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 1.6 | nM | 8.8 | Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombina... | 27167096 |
| Influenza A virus | EC50 | = | 43.2 | nM | 7.37 | Antiviral activity against oseltamivir-resistant Influenza A virus A/WSN/1933(H1... | 27167096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27167096 | 10.1021/acs.jmedchem.6b00029 | Neuraminidase | 1 |
| 27167096 | 10.1021/acs.jmedchem.6b00029 | Influenza A virus | 1 |
| 27167096 | 10.1021/acs.jmedchem.6b00029 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine