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Compound Detail

CHEMBL4785103

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C(C)=C/c2ccccc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785103
Phase Preclinical
Structure Type MOL
InChI Key YZUJRHITDKBDHJ-AOMABEBESA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
3.54
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O4
MW 414.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.68

Activity Summary

IC50 11 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.37 6.9229 0.4 7
Influenza A virus
CHEMBL613740
 IC50 6.8 6.155 160.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.43 nM 9.37 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) pdm09 Neuraminidase... 32092589
Unchecked IC50 = 4.64 nM 8.33 Inhibition of Influenza A virus (A/Babo1/36/2005 (H3N2)) Neuraminidase N2 preinc... 32092589
Unchecked IC50 = 57.66 nM 7.24 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Unchecked IC50 = 92.61 nM 7.03 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Influenza A virus IC50 = 160.0 nM 6.8 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Influenza A virus IC50 = 610.0 nM 6.21 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Influenza A virus IC50 = 790.0 nM 6.1 Antiviral activity against Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) ... 32092589
Unchecked IC50 = 952.45 nM 6.02 Inhibition of Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) group-2 Neuram... 32092589
Influenza A virus IC50 = 3070.0 nM 5.51 Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... 32092589
Unchecked IC50 = 5622.33 nM 5.25 Inhibition of Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 Neura... 32092589
Unchecked IC50 = 5994.0 nM 5.22 Inhibition of Influenza A virus (A/Anhui/1/2005 (H5N1)) group-1 Neuraminidase N1... 32092589

Literature References

PubMed DOI Target Context # Activities
32092589 10.1016/j.ejmech.2020.112147 Unchecked 8
32092589 10.1016/j.ejmech.2020.112147 Influenza A virus 4

Data from ChEMBL 36 via Core Engine