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Compound Detail

CHEMBL4285029

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cc4ccccc4s3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285029
Phase Preclinical
Structure Type MOL
InChI Key DSRHDFMYUHIMKS-BXTSTYNKSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
5.52
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O4S
MW 506.67
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.02

Activity Summary

EC50 5 meas. best 6.21
IC50 5 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL4295592
 IC50 6.33 6.33 466.2 1
Unchecked
CHEMBL612545
 IC50 6.27 6.1 541.3 2
Influenza A virus
CHEMBL613740
 EC50 6.21 5.356 610.0 5
Neuraminidase
CHEMBL4295612
 IC50 5.32 5.32 4814.7 1
Neuraminidase
CHEMBL1667684
 IC50 4.57 4.57 27003.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 466.2 nM 6.33 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 541.27 nM 6.27 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 610.0 nM 6.21 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Unchecked IC50 = 1179.33 nM 5.93 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Influenza A virus EC50 = 2140.0 nM 5.67 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Neuraminidase IC50 = 4814.67 nM 5.32 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Influenza A virus EC50 = 7200.0 nM 5.14 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 30365885
Influenza A virus EC50 = 8040.0 nM 5.09 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Influenza A virus EC50 = 21340.0 nM 4.67 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Neuraminidase IC50 = 27003.33 nM 4.57 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 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