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Compound Detail

CHEMBL4281970

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(OC)c2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281970
Phase Preclinical
Structure Type MOL
InChI Key OKRQXKYGFNZTAL-PWRODBHTSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
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 0.42

Activity Summary

IC50 5 meas. best 6.71
EC50 3 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL4295592
 IC50 6.71 6.71 195.1 1
Unchecked
CHEMBL612545
 IC50 6.58 6.265 266.3 2
Influenza A virus
CHEMBL613740
 EC50 5.88 5.2833 1330.0 3
Neuraminidase
CHEMBL4295612
 IC50 4.96 4.96 10850.0 1
Neuraminidase
CHEMBL1667684
 IC50 4.52 4.52 30026.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 195.07 nM 6.71 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 266.33 nM 6.58 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Unchecked IC50 = 1112.87 nM 5.95 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 1330.0 nM 5.88 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 3420.0 nM 5.47 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Neuraminidase IC50 = 10850.0 nM 4.96 Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6... 30365885
Neuraminidase IC50 = 30026.67 nM 4.52 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Influenza A virus EC50 = 31880.0 nM 4.5 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