Compound Detail
CHEMBL5186800
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc3sccc3c2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5186800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNXAGDOEXSPRGB-TUNNFDKTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
3.85
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 1993.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1993.6 | nM | 5.7 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 34735766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Unchecked | 3 |
| 34735766 | 10.1021/acs.jmedchem.1c01366 | Neuraminidase | 1 |
Data from ChEMBL 36 via Core Engine