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Compound Detail

CHEMBL4276773

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Sc3cccs3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276773
Phase Preclinical
Structure Type MOL
InChI Key MCRWKUDKDJFWEE-WMTXJRDZSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
4.85
ALogP
6
HBA
3
HBD
87.7
PSA (Ų)
0.42
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 C25H32N2O4S2
MW 488.68
Aromatic Rings 2
Heavy Atoms 33

Activity Summary

EC50 7 meas. best 7.4
IC50 6 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL4295592
 IC50 8.46 8.46 3.5 1
Unchecked
CHEMBL612545
 IC50 8.42 7.5033 3.8 3
Neuraminidase
CHEMBL1667684
 IC50 7.44 7.44 36.3 1
Influenza A virus
CHEMBL613740
 EC50 7.4 6.2733 40.0 6
Neuraminidase
CHEMBL4295612
 IC50 5.25 5.25 5681.0 1
Influenza B virus
CHEMBL613129
 EC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 3.47 nM 8.46 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 3.83 nM 8.42 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Unchecked IC50 = 7.05 nM 8.15 Inhibition of Influenza A virus A/California/04/2009 neuraminidase N1 using fluo... 30365885
Neuraminidase IC50 = 36.34 nM 7.44 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Influenza A virus EC50 = 40.0 nM 7.4 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 30365885
Influenza A virus EC50 = 140.0 nM 6.85 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 170.0 nM 6.77 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Influenza A virus EC50 = 250.0 nM 6.6 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Unchecked IC50 = 1154.5 nM 5.94 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 1210.0 nM 5.92 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Neuraminidase IC50 = 5681.0 nM 5.25 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza B virus EC50 = 8500.0 nM 5.07 Antiviral activity against Influenza B virus (B/Lee/40) infected in MDCK cells a... 30365885
Influenza A virus EC50 = 79000.0 nM 4.1 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) infecte... 30365885

Literature References

PubMed DOI Target Context # Activities
30365885 10.1021/acs.jmedchem.8b01065 Influenza A virus 7
30365885 10.1021/acs.jmedchem.8b01065 Unchecked 3
30365885 10.1021/acs.jmedchem.8b01065 Neuraminidase 3
30365885 10.1021/acs.jmedchem.8b01065 Fibroblast 1
30365885 10.1021/acs.jmedchem.8b01065 Influenza B virus 1
30365885 10.1021/acs.jmedchem.8b01065 MDCK 1

Data from ChEMBL 36 via Core Engine