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Compound Detail

CHEMBL4778066

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cccc(-c3cccs3)c2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4778066
Phase Preclinical
Structure Type MOL
InChI Key QHNIXGXRBTYMNI-WMTXJRDZSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.37
ALogP
5
HBA
3
HBD
87.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O4S
MW 456.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.02

Activity Summary

IC50 11 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 6.6529 0.6 7
Influenza A virus
CHEMBL613740
 IC50 7.05 6.2225 89.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) pdm09 Neuraminidase... 32092589
Unchecked IC50 = 7.64 nM 8.12 Inhibition of Influenza A virus (A/Babo1/36/2005 (H3N2)) Neuraminidase N2 preinc... 32092589
Unchecked IC50 = 55.25 nM 7.26 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Unchecked IC50 = 74.82 nM 7.13 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Influenza A virus IC50 = 89.0 nM 7.05 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Influenza A virus IC50 = 220.0 nM 6.66 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Influenza A virus IC50 = 970.0 nM 6.01 Antiviral activity against Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) ... 32092589
Influenza A virus IC50 = 6710.0 nM 5.17 Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... 32092589
Unchecked IC50 = 7384.33 nM 5.13 Inhibition of Influenza A virus (A/Anhui/1/2005 (H5N1)) group-1 Neuraminidase N1... 32092589
Unchecked IC50 = 11996.67 nM 4.92 Inhibition of Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) group-2 Neuram... 32092589
Unchecked IC50 = 16110.0 nM 4.79 Inhibition of Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) group-2 Neura... 32092589

Literature References

PubMed DOI Target Context # Activities
32092589 10.1016/j.ejmech.2020.112147 Unchecked 8
32092589 10.1016/j.ejmech.2020.112147 Influenza A virus 4

Data from ChEMBL 36 via Core Engine