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Compound Detail

CHEMBL4163386

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(C)c3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163386
Phase Preclinical
Structure Type MOL
InChI Key FPBTZJZYQQHCSK-OYUWMTPXSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
4.41
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O4
MW 479.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.17

Activity Summary

IC50 10 meas. best 8.64
EC50 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 8.64 7.5113 2.3 8
Neuraminidase
CHEMBL2051
 IC50 8.02 8.02 9.6 1
Influenza A virus
CHEMBL613740
 EC50 6.54 5.6383 290.0 6
Neuraminidase
CHEMBL1667686
 IC50 5.83 5.83 1485.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 2.29 nM 8.64 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 5.65 nM 8.25 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 9.62 nM 8.02 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 11.37 nM 7.94 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 29.0 nM 7.54 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 29.82 nM 7.53 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 62.84 nM 7.2 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 224.87 nM 6.65 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Influenza A virus EC50 = 290.0 nM 6.54 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Influenza A virus EC50 = 440.0 nM 6.36 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 454.67 nM 6.34 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Neuraminidase IC50 = 1485.67 nM 5.83 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752
Influenza A virus EC50 = 1780.0 nM 5.75 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Influenza A virus EC50 = 1950.0 nM 5.71 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 29965752
Influenza A virus EC50 = 13130.0 nM 4.88 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Influenza A virus EC50 = 25550.0 nM 4.59 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) infecte... 29965752

Literature References

PubMed DOI Target Context # Activities
29965752 10.1021/acs.jmedchem.8b00929 Neuraminidase 10
29965752 10.1021/acs.jmedchem.8b00929 Influenza A virus 6
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1
29965752 10.1021/acs.jmedchem.8b00929 MDCK 1

Data from ChEMBL 36 via Core Engine