Compound Detail
CHEMBL5416321
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CCC4)cc2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5416321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRUIWIIBAPWUMU-ZGIBFIJWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.79
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.13 | 6.11 | 740.0 | 2 |
| Neuraminidase CHEMBL2051 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Neuraminidase CHEMBL6015 | IC50 | 5.36 | 5.36 | 4370.0 | 1 |
| Neuraminidase CHEMBL1667685 | IC50 | 5.19 | 5.19 | 6390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 740.0 | nM | 6.13 | Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... | 36931117 |
| Unchecked | IC50 | = | 810.0 | nM | 6.09 | Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... | 36931117 |
| Neuraminidase | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2... | 36931117 |
| Neuraminidase | IC50 | = | 4370.0 | nM | 5.36 | Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m... | 36931117 |
| Neuraminidase | IC50 | = | 6390.0 | nM | 5.19 | Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant... | 36931117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36931117 | 10.1016/j.ejmech.2023.115275 | Neuraminidase | 3 |
| 36931117 | 10.1016/j.ejmech.2023.115275 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine