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Compound Detail

CHEMBL4278505

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(Cc3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278505
Phase Preclinical
Structure Type MOL
InChI Key VRAACNQPRYXGQE-OYUWMTPXSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
4.23
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.46
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 C28H36N2O4
MW 464.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 7.25
EC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL4295592
 IC50 7.25 7.25 56.4 1
Unchecked
CHEMBL612545
 IC50 7.2 6.59 63.9 2
Influenza A virus
CHEMBL613740
 EC50 6.6 6.0025 250.0 4
Neuraminidase
CHEMBL1667684
 IC50 6.04 6.04 915.7 1
Neuraminidase
CHEMBL4295612
 IC50 5.16 5.16 6890.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 56.36 nM 7.25 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 63.87 nM 7.2 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Influenza A virus EC50 = 250.0 nM 6.6 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 590.0 nM 6.23 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Neuraminidase IC50 = 915.67 nM 6.04 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Unchecked IC50 = 1046.03 nM 5.98 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 1130.0 nM 5.95 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Influenza A virus EC50 = 5830.0 nM 5.23 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Neuraminidase IC50 = 6890.33 nM 5.16 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 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