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Compound Detail

CHEMBL4168794

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

Basic Information

ChEMBL ID CHEMBL4168794
Phase Preclinical
Structure Type MOL
InChI Key LKCQZWPCJQMSBJ-BHDDXSALSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.60
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.45
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 C23H33N3O5
MW 431.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.20

Activity Summary

IC50 10 meas. best 7.96
EC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 7.96 7.2788 10.9 8
Neuraminidase
CHEMBL2051
 IC50 7.76 7.76 17.5 1
Influenza A virus
CHEMBL613740
 EC50 6.52 5.52 299.0 3
Neuraminidase
CHEMBL1667686
 IC50 5.03 5.03 9387.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 10.91 nM 7.96 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Neuraminidase IC50 = 13.66 nM 7.87 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 17.31 nM 7.76 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 17.49 nM 7.76 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 31.73 nM 7.5 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 31.47 nM 7.5 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Neuraminidase IC50 = 181.17 nM 6.74 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 216.53 nM 6.66 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Influenza A virus EC50 = 299.0 nM 6.52 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 581.03 nM 6.24 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Influenza A virus EC50 = 5690.0 nM 5.25 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Neuraminidase IC50 = 9387.0 nM 5.03 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752
Influenza A virus EC50 = 16270.0 nM 4.79 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 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