Compound Detail
CHEMBL4289349
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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCC3)cc2)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4289349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOEVHXVJUUAMGV-ISJGIBHGSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
4.67
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | EC50 | 5.37 | 5.015 | 4270.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | EC50 | = | 4270.0 | nM | 5.37 | Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... | 30365885 |
| Influenza A virus | EC50 | = | 5280.0 | nM | 5.28 | Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... | 30365885 |
| Influenza A virus | EC50 | = | 14820.0 | nM | 4.83 | Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... | 30365885 |
| Influenza A virus | EC50 | = | 26630.0 | nM | 4.58 | Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... | 30365885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30365885 | 10.1021/acs.jmedchem.8b01065 | Influenza A virus | 4 |
| 30365885 | 10.1021/acs.jmedchem.8b01065 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine