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Compound Detail

CHEMBL4282553

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Oc3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282553
Phase Preclinical
Structure Type MOL
InChI Key BWDGROPAFQXXFI-JIMJEQGWSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.43
ALogP
5
HBA
3
HBD
96.9
PSA (Ų)
0.45
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 C27H34N2O5
MW 466.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.33

Activity Summary

IC50 5 meas. best 7.43
EC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.43 6.615 37.3 2
Neuraminidase
CHEMBL4295592
 IC50 7.38 7.38 42.0 1
Influenza A virus
CHEMBL613740
 EC50 6.7 6.18 200.0 4
Neuraminidase
CHEMBL1667684
 IC50 6.44 6.44 363.9 1
Neuraminidase
CHEMBL4295612
 IC50 5.37 5.37 4250.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 37.31 nM 7.43 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Neuraminidase IC50 = 41.96 nM 7.38 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Influenza A virus EC50 = 200.0 nM 6.7 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Influenza A virus EC50 = 280.0 nM 6.55 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 320.0 nM 6.5 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Neuraminidase IC50 = 363.87 nM 6.44 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Unchecked IC50 = 1595.67 nM 5.8 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Neuraminidase IC50 = 4250.33 nM 5.37 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza A virus EC50 = 10710.0 nM 4.97 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885

Literature References

PubMed DOI Target Context # Activities
30365885 10.1021/acs.jmedchem.8b01065 Influenza A virus 4
30365885 10.1021/acs.jmedchem.8b01065 Neuraminidase 3
30365885 10.1021/acs.jmedchem.8b01065 Unchecked 2
30365885 10.1021/acs.jmedchem.8b01065 Fibroblast 1

Data from ChEMBL 36 via Core Engine