Compound Detail
CHEMBL3342464
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCC(C)C)C(=N)N)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3342464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGNFWEVSPBDMTE-RCCFBDPRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
2.09
ALogP
4
HBA
4
HBD
128.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL1667684 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Neuraminidase CHEMBL3559643 | IC50 | 5.59 | 5.45 | 2540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 370.0 | nM | 6.43 | Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1 | 25255388 |
| Neuraminidase | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase | 25255388 |
| Neuraminidase | IC50 | = | 4880.0 | nM | 5.31 | Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase | 25255388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25255388 | 10.1021/jm500892k | Neuraminidase | 5 |
Data from ChEMBL 36 via Core Engine