Compound Detail
CHEMBL4472001
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4472001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUAATRQQWSACJD-KVSKMBFKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.28
ALogP
8
HBA
3
HBD
139.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6015 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 1.92 | nM | 8.72 | Inhibition of influenza A virus H3N2 clinical isolate neuraminidase using NA-Flu... | 31493744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31493744 | 10.1016/j.ejmech.2019.111635 | Neuraminidase | 2 |
Data from ChEMBL 36 via Core Engine