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Compound Detail

CHEMBL4781455

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2cccc(Cl)c2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781455
Phase Preclinical
Structure Type MOL
InChI Key NWTGVJNJOYOJDT-MZZGQTHASA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

435.0
MW (Da)
3.80
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.52
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 C23H31ClN2O4
MW 434.96
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.52

Activity Summary

IC50 11 meas. best 10.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.06 6.6843 0.1 7
Influenza A virus
CHEMBL613740
 IC50 6.89 6.0525 130.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.087 nM 10.06 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) pdm09 Neuraminidase... 32092589
Unchecked IC50 = 17.69 nM 7.75 Inhibition of Influenza A virus (A/Babo1/36/2005 (H3N2)) Neuraminidase N2 preinc... 32092589
Influenza A virus IC50 = 130.0 nM 6.89 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Unchecked IC50 = 129.28 nM 6.89 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Influenza A virus IC50 = 290.0 nM 6.54 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Unchecked IC50 = 309.0 nM 6.51 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Unchecked IC50 = 869.03 nM 6.06 Inhibition of Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) group-2 Neuram... 32092589
Influenza A virus IC50 = 2990.0 nM 5.52 Antiviral activity against Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) ... 32092589
Influenza A virus IC50 = 5520.0 nM 5.26 Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... 32092589
Unchecked IC50 = 10674.0 nM 4.97 Inhibition of Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 Neura... 32092589
Unchecked IC50 = 28340.0 nM 4.55 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