Compound Detail
CHEMBL5411684
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2nncc2-c2cccc(N)c2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5411684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWPXVGUVMWUOHA-CEWLAPEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
2.56
ALogP
7
HBA
3
HBD
132.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6015 | IC50 | 7.72 | 6.91 | 19.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of influenza A virus H3N2 (A/Moscow/10/99) neuraminidase using MUNANA... | 37120995 |
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | Inhibition of influenza A virus H12N5 A/Duck/Alberta/60/1976 neuraminidase using... | 37120995 |
| Neuraminidase | IC50 | = | 790.0 | nM | 6.1 | Inhibition of influenza A virus H3N2 (A/Moscow/10/99) harboring E119V mutant neu... | 37120995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37120995 | 10.1016/j.ejmech.2023.115410 | Neuraminidase | 2 |
| 37120995 | 10.1016/j.ejmech.2023.115410 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine