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Compound Detail

CHEMBL4174094

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Nc3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174094
Phase Preclinical
Structure Type MOL
InChI Key ZRVDQAWETVMTBF-JIMJEQGWSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.38
ALogP
5
HBA
4
HBD
99.7
PSA (Ų)
0.39
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 C27H35N3O4
MW 465.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.23

Activity Summary

IC50 10 meas. best 7.56
EC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 7.56 6.8825 27.4 8
Neuraminidase
CHEMBL2051
 IC50 7.13 7.13 73.5 1
Influenza A virus
CHEMBL613740
 EC50 6.77 5.9925 170.0 4
Neuraminidase
CHEMBL1667686
 IC50 4.9 4.9 12540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 27.39 nM 7.56 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 31.12 nM 7.51 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 66.72 nM 7.18 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 73.48 nM 7.13 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 94.2 nM 7.03 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 138.23 nM 6.86 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Influenza A virus EC50 = 170.0 nM 6.77 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 368.7 nM 6.43 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 539.03 nM 6.27 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 599.17 nM 6.22 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 1070.0 nM 5.97 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Influenza A virus EC50 = 1160.0 nM 5.94 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Influenza A virus EC50 = 5110.0 nM 5.29 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 12540.0 nM 4.9 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 4
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1

Data from ChEMBL 36 via Core Engine