Compound Detail
CHEMBL2325808
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL2325808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WACJFKOYGMVMHE-UFGQHTETSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
-1.75
ALogP
7
HBA
5
HBD
185.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hemagglutinin-neuraminidase CHEMBL1764934 | IC50 | 6.34 | 6.02 | 460.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hemagglutinin-neuraminidase | IC50 | = | 460.0 | nM | 6.34 | Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... | 37849540 |
| Hemagglutinin-neuraminidase | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidas... | 37849540 |
| Sialidase-3 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA... | 23530623 |
| Sialidase-2 | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA... | 23530623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23530623 | 10.1021/jm301892f | Unchecked | 4 |
| 37849540 | 10.1021/acsmedchemlett.3c00291 | Hemagglutinin-neuraminidase | 2 |
| 23530623 | 10.1021/jm301892f | Neuraminidase | 1 |
| 23530623 | 10.1021/jm301892f | Sialidase-4 | 1 |
| 23530623 | 10.1021/jm301892f | Sialidase-3 | 1 |
| 23530623 | 10.1021/jm301892f | Sialidase-2 | 1 |
| 23530623 | 10.1021/jm301892f | Sialidase-1 | 1 |
Data from ChEMBL 36 via Core Engine