Compound Detail
CHEMBL3342458
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(Cc2ccccc2OC)C(=N)N)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3342458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKUIKBULKBAEKC-CEWLAPEOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
2.25
ALogP
5
HBA
4
HBD
138.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL3559643 | IC50 | 6.6 | 6.4333 | 250.0 | 3 |
| Neuraminidase CHEMBL6135 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Neuraminidase CHEMBL1667684 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Influenza A virus A/duck/china/1206/2012(H5N1) Neuraminidase | 25255388 |
| Neuraminidase | IC50 | = | 360.0 | nM | 6.44 | Inhibition of Influenza A virus A/chicken/shandong/S2/02(H9N2) Neuraminidase | 25255388 |
| Neuraminidase | IC50 | = | 490.0 | nM | 6.31 | Inhibition of Influenza A virus A/chicken/china/415/2013(H9N2) Neuraminidase N2 | 25255388 |
| Neuraminidase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1 | 25255388 |
| Neuraminidase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of Influenza A virus A/duck/china/QJ/01(H5N1) Neuraminidase | 25255388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25255388 | 10.1021/jm500892k | Neuraminidase | 5 |
Data from ChEMBL 36 via Core Engine