Compound Detail
CHEMBL4278125
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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOCCCc2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL4278125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCOYDERPJMECEH-CSHMYSCJSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
2.05
ALogP
8
HBA
8
HBD
216.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.46
IC50 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL1287610 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 8.46 | 7.8 | 3.5 | 2 |
| Neuraminidase CHEMBL6135 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 0.67 | nM | 9.17 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f... | 29324342 |
| Influenza A virus | EC50 | = | 3.5 | nM | 8.46 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29324342 |
| Neuraminidase | IC50 | = | 15.3 | nM | 7.82 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr... | 29324342 |
| Influenza A virus | EC50 | = | 71.6 | nM | 7.14 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram... | 29324342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29324342 | 10.1016/j.ejmech.2017.12.072 | Influenza A virus | 5 |
| 29324342 | 10.1016/j.ejmech.2017.12.072 | Neuraminidase | 2 |
| 29324342 | 10.1016/j.ejmech.2017.12.072 | MDCK | 1 |
| 29324342 | 10.1016/j.ejmech.2017.12.072 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine