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Compound Detail

CHEMBL4166014

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166014
Phase Preclinical
Structure Type MOL
InChI Key JBRWNWAJIMOBAB-YTFSRNRJSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.82
ALogP
6
HBA
3
HBD
105.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O4
MW 440.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.42

Activity Summary

IC50 10 meas. best 6.57
EC50 4 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 6.57 6.035 267.0 8
Neuraminidase
CHEMBL2051
 IC50 6.43 6.43 374.4 1
Influenza A virus
CHEMBL613740
 EC50 5.81 5.375 1540.0 4
Neuraminidase
CHEMBL1667686
 IC50 4.33 4.33 46686.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 266.97 nM 6.57 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Neuraminidase IC50 = 297.0 nM 6.53 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 360.7 nM 6.44 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 374.43 nM 6.43 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 592.8 nM 6.23 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 869.3 nM 6.06 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 1322.0 nM 5.88 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Influenza A virus EC50 = 1540.0 nM 5.81 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Influenza A virus EC50 = 1990.0 nM 5.7 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Neuraminidase IC50 = 2923.67 nM 5.53 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 9123.33 nM 5.04 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Influenza A virus EC50 = 9260.0 nM 5.03 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Influenza A virus EC50 = 10940.0 nM 4.96 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 46686.67 nM 4.33 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 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 5
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1

Data from ChEMBL 36 via Core Engine