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Compound Detail

CHEMBL4172581

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

Basic Information

ChEMBL ID CHEMBL4172581
Phase Preclinical
Structure Type MOL
InChI Key URODAWJQKIEOPJ-BHDDXSALSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
2.70
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.54
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 C23H35N3O4
MW 417.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.27

Activity Summary

IC50 10 meas. best 8.39
EC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 8.39 7.9438 4.1 8
Neuraminidase
CHEMBL2051
 IC50 8.3 8.3 5.1 1
Influenza A virus
CHEMBL613740
 EC50 6.77 6.285 170.0 4
Neuraminidase
CHEMBL1667686
 IC50 5.47 5.47 3365.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 4.09 nM 8.39 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 4.11 nM 8.39 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 5.06 nM 8.3 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 5.74 nM 8.24 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 8.41 nM 8.07 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 8.89 nM 8.05 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 9.53 nM 8.02 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 33.85 nM 7.47 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 120.93 nM 6.92 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 170.0 nM 6.77 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Influenza A virus EC50 = 530.0 nM 6.28 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Influenza A virus EC50 = 860.0 nM 6.07 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Influenza A virus EC50 = 950.0 nM 6.02 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Neuraminidase IC50 = 3365.67 nM 5.47 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 12
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