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Compound Detail

CHEMBL5398013

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(C3=CCCC3)cc2C)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398013
Phase Preclinical
Structure Type MOL
InChI Key NCFWTLAGKAFTBE-JIMJEQGWSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.65
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37FN2O4
MW 472.60
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 0.38

Activity Summary

IC50 6 meas. best 6.82
EC50 4 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.82 6.62 150.0 2
Neuraminidase
CHEMBL2051
 IC50 6.46 6.46 350.0 1
Influenza A virus
CHEMBL613740
 EC50 6.24 5.5425 570.0 4
Neuraminidase
CHEMBL6015
 IC50 6.17 6.17 680.0 1
Neuraminidase
CHEMBL1667685
 IC50 6.1 5.425 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 36931117
Neuraminidase IC50 = 350.0 nM 6.46 Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2... 36931117
Unchecked IC50 = 380.0 nM 6.42 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 36931117
Influenza A virus EC50 = 570.0 nM 6.24 Anti-influenza virus activity against Influenza A virus A/PuertoRico/8/1934 (H1N... 36931117
Neuraminidase IC50 = 680.0 nM 6.17 Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m... 36931117
Influenza A virus EC50 = 690.0 nM 6.16 Anti-influenza virus activity against Influenza A virus A/Goose/Jiangsu/1306/201... 36931117
Neuraminidase IC50 = 800.0 nM 6.1 Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant... 36931117
Influenza A virus EC50 = 4780.0 nM 5.32 Anti-influenza virus activity against Influenza A virus A/Goose/Guangdong/SH7/20... 36931117
Neuraminidase IC50 = 17590.0 nM 4.75 Inhibition of Influenza A virus A/California/04/2009 (H5N1) neuraminidase H274Y ... 36931117
Influenza A virus EC50 = 35500.0 nM 4.45 Anti-influenza virus activity against Influenza A virus A/WSN/67/05 (H3N2) infec... 36931117

Literature References

PubMed DOI Target Context # Activities
36931117 10.1016/j.ejmech.2023.115275 Neuraminidase 4
36931117 10.1016/j.ejmech.2023.115275 Influenza A virus 4
36931117 10.1016/j.ejmech.2023.115275 Unchecked 2
36931117 10.1016/j.ejmech.2023.115275 Fibroblast 1
36931117 10.1016/j.ejmech.2023.115275 MDCK 1

Data from ChEMBL 36 via Core Engine