Compound Detail
CHEMBL350474
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CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL350474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVJGZMJRZCICFV-QXAKKESOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.5
MW (Da)
1.06
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL2051 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Neuraminidase CHEMBL3377 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against influenza A sialidase (Aichi) | 11266166 |
| Neuraminidase | IC50 | = | 90000.0 | nM | 4.05 | Inhibitory activity against influenza B sialidase (Victoria) | 11266166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11266166 | 10.1016/s0960-894x(01)00019-1 | Neuraminidase | 2 |
| 11266166 | 10.1016/s0960-894x(01)00019-1 | Influenza A virus | 1 |
| 11266166 | 10.1016/s0960-894x(01)00019-1 | Influenza B virus | 1 |
Data from ChEMBL 36 via Core Engine