Compound Detail
CHEMBL5173999
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4ccccc34)cc2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5173999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSJCRIDLCLQZKM-FRXPANAUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
5.46
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.03 | 6.07 | 92.8 | 3 |
| Neuraminidase CHEMBL2051 | IC50 | 5.68 | 5.68 | 2069.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 92.8 | nM | 7.03 | Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... | 34735766 |
| Unchecked | IC50 | = | 768.5 | nM | 6.11 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 34735766 |
| Neuraminidase | IC50 | = | 2069.6 | nM | 5.68 | Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methy... | 34735766 |
| Unchecked | IC50 | = | 8499.0 | nM | 5.07 | Inhibition of Influenza A virus A/Babol/36/2005 (H3N2) neuraminidase using using... | 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