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Compound Detail

CHEMBL4292576

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

Basic Information

ChEMBL ID CHEMBL4292576
Phase Preclinical
Structure Type MOL
InChI Key YSTUYVQJSWGHSL-PWRODBHTSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.65
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.55
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 C22H32N2O5
MW 404.51
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.52

Activity Summary

EC50 5 meas. best 6.11
IC50 5 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.69 6.735 20.4 2
Neuraminidase
CHEMBL4295592
 IC50 6.88 6.88 131.6 1
Influenza A virus
CHEMBL613740
 EC50 6.11 5.604 780.0 5
Neuraminidase
CHEMBL1667684
 IC50 5.5 5.5 3147.3 1
Neuraminidase
CHEMBL4295612
 IC50 4.74 4.74 18105.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20.45 nM 7.69 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Neuraminidase IC50 = 131.63 nM 6.88 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Influenza A virus EC50 = 780.0 nM 6.11 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 1270.0 nM 5.9 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Unchecked IC50 = 1649.0 nM 5.78 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Neuraminidase IC50 = 3147.33 nM 5.5 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Influenza A virus EC50 = 3700.0 nM 5.43 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 30365885
Influenza A virus EC50 = 4730.0 nM 5.33 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Influenza A virus EC50 = 5650.0 nM 5.25 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Neuraminidase IC50 = 18105.33 nM 4.74 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885

Literature References

PubMed DOI Target Context # Activities
30365885 10.1021/acs.jmedchem.8b01065 Influenza A virus 6
30365885 10.1021/acs.jmedchem.8b01065 Neuraminidase 3
30365885 10.1021/acs.jmedchem.8b01065 Unchecked 2
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