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Compound Detail

CHEMBL5433425

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433425
Phase Preclinical
Structure Type MOL
InChI Key RGLDENUTELIXMK-ISJGIBHGSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.34
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35FN2O4
MW 458.57
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.36

Activity Summary

IC50 6 meas. best 7.51
EC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.51 7.165 31.0 2
Influenza A virus
CHEMBL613740
 EC50 6.7 5.7425 200.0 4
Neuraminidase
CHEMBL2051
 IC50 6.6 6.6 250.0 1
Neuraminidase
CHEMBL6015
 IC50 6.22 6.22 600.0 1
Neuraminidase
CHEMBL1667685
 IC50 6.2 5.6 630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 31.0 nM 7.51 Inhibition of Influenza A virus A/Goose/Guangdong/SH7/2013 (H5N1) neuraminidase ... 36931117
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Influenza A virus A/Goose/Jiangsu/1306/2014 (H5N8) neuraminidase u... 36931117
Influenza A virus EC50 = 200.0 nM 6.7 Anti-influenza virus activity against Influenza A virus A/PuertoRico/8/1934 (H1N... 36931117
Neuraminidase IC50 = 250.0 nM 6.6 Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2... 36931117
Neuraminidase IC50 = 600.0 nM 6.22 Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-m... 36931117
Neuraminidase IC50 = 630.0 nM 6.2 Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant... 36931117
Influenza A virus EC50 = 2100.0 nM 5.68 Anti-influenza virus activity against Influenza A virus A/Goose/Guangdong/SH7/20... 36931117
Influenza A virus EC50 = 2280.0 nM 5.64 Anti-influenza virus activity against Influenza A virus A/Goose/Jiangsu/1306/201... 36931117
Neuraminidase IC50 = 10080.0 nM 5.0 Inhibition of Influenza A virus A/California/04/2009 (H5N1) neuraminidase H274Y ... 36931117
Influenza A virus EC50 = 11300.0 nM 4.95 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 Influenza A virus 24
36931117 10.1016/j.ejmech.2023.115275 Neuraminidase 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