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Compound Detail

CHEMBL4285767

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CCc1ccc(CN[C@H]2CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]2NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285767
Phase Preclinical
Structure Type MOL
InChI Key ITKUZBOVXCDIPW-BHDDXSALSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.20
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.56
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 C23H34N2O4
MW 402.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 7.38
EC50 4 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL4295592
 IC50 7.38 7.38 41.8 1
Unchecked
CHEMBL612545
 IC50 7.2 6.605 63.9 2
Neuraminidase
CHEMBL1667684
 IC50 6.14 6.14 727.2 1
Influenza A virus
CHEMBL613740
 EC50 5.71 5.5525 1970.0 4
Neuraminidase
CHEMBL4295612
 IC50 5.14 5.14 7250.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 41.78 nM 7.38 Inhibition of Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) neuraminidase N8... 30365885
Unchecked IC50 = 63.89 nM 7.2 Inhibition of Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) neuraminidase N... 30365885
Neuraminidase IC50 = 727.23 nM 6.14 Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase N1 H274Y muta... 30365885
Unchecked IC50 = 965.83 nM 6.01 Inhibition of Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) neuraminidase N2 ... 30365885
Influenza A virus EC50 = 1970.0 nM 5.71 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 30365885
Influenza A virus EC50 = 2670.0 nM 5.57 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 30365885
Influenza A virus EC50 = 2990.0 nM 5.52 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 30365885
Influenza A virus EC50 = 3930.0 nM 5.41 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 30365885
Neuraminidase IC50 = 7250.67 nM 5.14 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