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Compound Detail

CHEMBL4797291

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC/C=C/c2ccccc2OC)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797291
Phase Preclinical
Structure Type MOL
InChI Key LUBCKKMGXSEVJG-PJJXJKPBSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
3.16
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N2O5
MW 430.55
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.68

Activity Summary

IC50 9 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.21 6.252 62.1 5
Influenza A virus
CHEMBL613740
 IC50 7.05 6.3425 89.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 62.09 nM 7.21 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Influenza A virus IC50 = 89.0 nM 7.05 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Influenza A virus IC50 = 130.0 nM 6.89 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Unchecked IC50 = 155.43 nM 6.81 Inhibition of Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 Neura... 32092589
Unchecked IC50 = 254.2 nM 6.59 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Influenza A virus IC50 = 1200.0 nM 5.92 Antiviral activity against Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) ... 32092589
Unchecked IC50 = 2137.0 nM 5.67 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 = 10431.0 nM 4.98 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 6
32092589 10.1016/j.ejmech.2020.112147 Influenza A virus 4

Data from ChEMBL 36 via Core Engine