Compound Detail
CHEMBL3125439
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O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(COC(=O)c4c[nH]c5ccccc45)[C@@H]3O)cc2)Oc2cc(O)ccc21
Basic Information
| ChEMBL ID | CHEMBL3125439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNJDLKNJCWOSBO-LANIMLNSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
693.7
MW (Da)
1.09
ALogP
14
HBA
7
HBD
226.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 6.47 | 5.905 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by ch... | 24313801 |
| Neuraminidase | IC50 | = | 4520.0 | nM | 5.34 | Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase... | 24313801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24313801 | 10.1021/np400817j | Neuraminidase | 4 |
| 24313801 | 10.1021/np400817j | Influenza A virus | 2 |
| 24313801 | 10.1021/np400817j | MDCK | 1 |
Data from ChEMBL 36 via Core Engine