Compound Detail
CHEMBL4161008
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CCC(CC)O[C@@H]1C=C(C(=O)O)[C@H](n2cc(C(O)CC)nn2)[C@H](N)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4161008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXNOHOHWASXQHD-BXEXHWSDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
0.69
ALogP
8
HBA
4
HBD
152.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6015 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | Ki | = | 20.0 | nM | 7.7 | Inhibition of Influenza A virus (H3N2) neuraminidase activity | 29965752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29965752 | 10.1021/acs.jmedchem.8b00929 | Neuraminidase | 2 |
Data from ChEMBL 36 via Core Engine