Compound Detail
CHEMBL5416900
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)COCCOCCOCCOCCN[C@H](C(=O)N2C[C@H](O)CC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5416900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQHWZMUPBNAQJP-GVMWDCHJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
931.2
MW (Da)
2.75
ALogP
14
HBA
6
HBD
236.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL1667685 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | EC50 | = | 110.0 | nM | 6.96 | Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant in dog MDCK cell... | 36055001 |
| Influenza A virus | EC50 | = | 290.0 | nM | 6.54 | Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... | 36055001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36055001 | 10.1016/j.ejmech.2022.114711 | Influenza A virus | 1 |
| 36055001 | 10.1016/j.ejmech.2022.114711 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine