Compound Detail
CHEMBL4459836
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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]1NC(=N)NC(=O)CCc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL4459836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHPTULLORQKLHD-DYGHIYBASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
-0.63
ALogP
8
HBA
8
HBD
201.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6015 | IC50 | 7.17 | 7.17 | 66.9 | 1 |
| Neuraminidase CHEMBL2051 | IC50 | 7.13 | 7.13 | 74.9 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 7.13 | 7.13 | 74.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 66.9 | nM | 7.17 | Inhibition of avian Influenza A Taiwan 3446 2002(H3N2) neuraminidase infected in... | 37120995 |
| Influenza A virus | IC50 | = | 74.82 | nM | 7.13 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 30389293 |
| Neuraminidase | IC50 | = | 74.9 | nM | 7.13 | Inhibition of avian Influenza A virus SN 33 (H1N1) neuraminidase infected in dog... | 37120995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37120995 | 10.1016/j.ejmech.2023.115410 | Neuraminidase | 2 |
| 30389293 | 10.1016/j.bmcl.2018.10.040 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine