Compound Detail
CHEMBL54758
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Basic Information
| ChEMBL ID | CHEMBL54758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNJFVQQPDOQFDW-HBNTYKKESA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
0.03
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL2051 | IC50 | 6.89 | 6.82 | 130.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Neuraminidase CHEMBL6135 | IC50 | 6.74 | 6.74 | 180.3 | 1 |
| unidentified influenza virus CHEMBL613128 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of neuraminidase of influenza A/PR/8/34(H1N1) | - |
| Influenza A virus | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against sialidase of influenza A | 10098674 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Concentration required for 50% inhibition of influenza neuraminidase | - |
| Neuraminidase | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (... | 9651151 |
| Neuraminidase | IC50 | = | 180.3 | nM | 6.74 | Inhibition of Influenza virus neuraminidase A | - |
| unidentified influenza virus | IC50 | = | 44000.0 | nM | 4.36 | Concentration required for 50% inhibition of influenza A/WS/33 by plaque reducti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9651151 | 10.1021/jm980162u | Neuraminidase | 2 |
| - | 10.1039/C1MD00050K | Neuraminidase | 2 |
| - | 10.1016/S0960-894X(97)00333-8 | Neuraminidase | 1 |
| - | 10.1016/S0960-894X(97)00333-8 | unidentified influenza virus | 1 |
| 10098674 | 10.1016/s0960-894x(99)00033-5 | Influenza A virus | 1 |
| 10098674 | 10.1016/s0960-894x(99)00033-5 | Influenza B virus | 1 |
| - | 10.1016/S0960-894X(97)00332-6 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine