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Compound Detail

CHEMBL4162570

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CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)c3ccccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162570
Phase Preclinical
Structure Type MOL
InChI Key PZPWWBWBYANFAR-UPRLRBBYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.80
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O4
MW 493.65
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.15

Activity Summary

IC50 10 meas. best 6.56
EC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 6.56 5.9238 275.3 8
Influenza A virus
CHEMBL613740
 EC50 6.51 5.8775 310.0 4
Neuraminidase
CHEMBL2051
 IC50 6.44 6.44 361.7 1
Neuraminidase
CHEMBL1667686
 IC50 4.42 4.42 38083.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 275.3 nM 6.56 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 310.0 nM 6.51 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Neuraminidase IC50 = 361.67 nM 6.44 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 473.73 nM 6.32 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 559.63 nM 6.25 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Influenza A virus EC50 = 570.0 nM 6.24 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 697.77 nM 6.16 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Influenza A virus EC50 = 740.0 nM 6.13 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Neuraminidase IC50 = 817.37 nM 6.09 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 1558.33 nM 5.81 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 2586.0 nM 5.59 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Influenza A virus EC50 = 23540.0 nM 4.63 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 24803.33 nM 4.61 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 38083.33 nM 4.42 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752

Literature References

PubMed DOI Target Context # Activities
29965752 10.1021/acs.jmedchem.8b00929 Neuraminidase 10
29965752 10.1021/acs.jmedchem.8b00929 Influenza A virus 4
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1

Data from ChEMBL 36 via Core Engine