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Compound Detail

CHEMBL4160858

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160858
Phase Preclinical
Structure Type MOL
InChI Key KOPUNECGAWGGRL-RBZQAINGSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
3.19
ALogP
6
HBA
3
HBD
90.9
PSA (Ų)
0.48
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 C25H37N3O4S
MW 475.66
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -0.09

Activity Summary

IC50 9 meas. best 7.32
EC50 5 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 7.32 6.8225 48.4 8
Neuraminidase
CHEMBL2051
 IC50 7.18 7.18 65.9 1
Influenza A virus
CHEMBL613740
 EC50 6.31 5.318 490.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 48.38 nM 7.32 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 62.59 nM 7.2 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 65.93 nM 7.18 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 74.18 nM 7.13 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 127.63 nM 6.89 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 155.9 nM 6.81 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 288.37 nM 6.54 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 363.57 nM 6.44 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Influenza A virus EC50 = 490.0 nM 6.31 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Neuraminidase IC50 = 557.77 nM 6.25 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 1250.0 nM 5.9 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Influenza A virus EC50 = 4400.0 nM 5.36 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 29965752
Influenza A virus EC50 = 19000.0 nM 4.72 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) infecte... 29965752
Influenza A virus EC50 = 49720.0 nM 4.3 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 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