Compound Detail
CHEMBL3125438
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O=C(/C=C/c1ccc(O)cc1)OC[C@]1(O)CO[C@H](O[C@H]2[C@H](Oc3ccc(/C=C/C(=O)c4ccc(O)cc4O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3125438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBMYJNREMDOYPY-XMRHBTTBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
696.7
MW (Da)
0.61
ALogP
15
HBA
8
HBD
242.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 7.4 | 6.475 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by ch... | 24313801 |
| Neuraminidase | IC50 | = | 2830.0 | nM | 5.55 | 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