Compound Detail
CHEMBL1934618
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C=CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCCCCCCCC)(C(=O)O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1934618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWQWMHSXMSUNFJ-LXQRBIETSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
1.96
ALogP
8
HBA
6
HBD
156.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas.
IC50 2 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hemagglutinin CHEMBL1932897 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Hemagglutinin CHEMBL1075313 | IC50 | 5.11 | 5.11 | 7810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hemagglutinin | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutininin activity... | 22100261 |
| Hemagglutinin | IC50 | = | 7810.0 | nM | 5.11 | Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutininin activity in... | 22100261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22100261 | 10.1016/j.bmc.2011.10.064 | Neuraminidase | 3 |
| 22100261 | 10.1016/j.bmc.2011.10.064 | Hemagglutinin | 2 |
| 22100261 | 10.1016/j.bmc.2011.10.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine