Compound Detail
CHEMBL254883
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C=CCO[C@@H](C=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C
Basic Information
| ChEMBL ID | CHEMBL254883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPJMKEMUMDZIJM-FEWASXDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
1.26
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL3377 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Neuraminidase CHEMBL6135 | Ki | 7.95 | 7.95 | 11.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | Ki | = | 9.3 | nM | 8.03 | Inhibition of influenza B/Memphis/3/89 neuraminidase | 18242993 |
| Neuraminidase | Ki | = | 11.3 | nM | 7.95 | Inhibition of influenza A/N1/PR/8/34 neuraminidase | 18242993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18242993 | 10.1016/j.bmcl.2008.01.048 | Neuraminidase | 2 |
Data from ChEMBL 36 via Core Engine