Compound Detail
CHEMBL3357214
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CCC(CC)O[C@@H]1C=C(C(=O)NS(=O)(=O)c2ccccc2)C[C@H](NC(=N)N)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3357214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMAXGSNGTPZEHY-IPMKNSEASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
0.75
ALogP
6
HBA
5
HBD
163.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.42
EC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL3559643 | IC50 | 7.42 | 7.42 | 37.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.23 | 6.23 | 593.0 | 1 |
| Neuraminidase CHEMBL1287610 | IC50 | 4.87 | 4.87 | 13399.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 37.6 | nM | 7.42 | Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methyl... | 25456388 |
| NON-PROTEIN TARGET | EC50 | = | 593.0 | nM | 6.23 | Antiviral activity against Influenza A virus A/WSN/1933(H1N1) infected in MDCK c... | 25456388 |
| Neuraminidase | IC50 | = | 13399.0 | nM | 4.87 | Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant usin... | 25456388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25456388 | 10.1016/j.bmc.2014.10.005 | Neuraminidase | 2 |
| 25456388 | 10.1016/j.bmc.2014.10.005 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine