Compound Detail
CHEMBL2205842
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CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCO)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL2205842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMMAQWPDYCTUBB-IINAIABHSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
-3.46
ALogP
9
HBA
9
HBD
236.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.98
IC50 1 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL1287610 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 6.98 | 6.535 | 105.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 11.7 | nM | 7.93 | Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence ... | 22963087 |
| Influenza A virus | EC50 | = | 105.0 | nM | 6.98 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 22963087 |
| Influenza A virus | EC50 | = | 820.0 | nM | 6.09 | Antiviral activity against recombinant Influenza A virus (A/VietNam/1194/2004(H5... | 22963087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22963087 | 10.1021/jm3009844 | Influenza A virus | 2 |
| 22963087 | 10.1021/jm3009844 | MDCK | 1 |
| 22963087 | 10.1021/jm3009844 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine