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Compound Detail

CHEMBL4788464

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccc(F)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788464
Phase Preclinical
Structure Type MOL
InChI Key PPTCIZMCVZJIRY-YEKHMCODSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.29
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.54
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 C23H31FN2O4
MW 418.51
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.55

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 7.9833 0.4 6
Influenza A virus
CHEMBL613740
 IC50 7.11 6.4275 77.0 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 = 3.47 nM 8.46 Inhibition of Influenza A virus (A/Babo1/36/2005 (H3N2)) Neuraminidase N2 preinc... 32092589
Unchecked IC50 = 16.81 nM 7.77 Inhibition of Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) group-2 Neuram... 32092589
Unchecked IC50 = 33.26 nM 7.48 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Unchecked IC50 = 33.02 nM 7.48 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Unchecked IC50 = 45.46 nM 7.34 Inhibition of Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 Neura... 32092589
Influenza A virus IC50 = 77.0 nM 7.11 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Influenza A virus IC50 = 94.0 nM 7.03 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Influenza A virus IC50 = 790.0 nM 6.1 Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... 32092589
Influenza A virus IC50 = 3400.0 nM 5.47 Antiviral activity against Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) ... 32092589

Literature References

PubMed DOI Target Context # Activities
32092589 10.1016/j.ejmech.2020.112147 Unchecked 8
32092589 10.1016/j.ejmech.2020.112147 ADMET 7
32092589 10.1016/j.ejmech.2020.112147 Influenza A virus 4

Data from ChEMBL 36 via Core Engine