Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4173256

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccc3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173256
Phase Preclinical
Structure Type MOL
InChI Key JLZZEBCJTSFNQJ-RBZQAINGSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.43
ALogP
5
HBA
3
HBD
92.6
PSA (Ų)
0.53
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 C25H33N3O4
MW 439.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.03

Activity Summary

IC50 10 meas. best 7.42
EC50 6 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 7.42 6.6538 38.1 8
Neuraminidase
CHEMBL2051
 IC50 7.14 7.14 72.6 1
Influenza A virus
CHEMBL613740
 EC50 6.44 5.6367 360.0 6
Neuraminidase
CHEMBL1667686
 IC50 5.3 5.3 5007.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 38.11 nM 7.42 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase... 29965752
Neuraminidase IC50 = 43.89 nM 7.36 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase ... 29965752
Neuraminidase IC50 = 59.34 nM 7.23 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activ... 29965752
Neuraminidase IC50 = 72.64 nM 7.14 Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activi... 29965752
Neuraminidase IC50 = 192.6 nM 6.71 Inhibition of Influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) neuraminidase a... 29965752
Neuraminidase IC50 = 327.23 nM 6.49 Inhibition of Influenza A virus (A/Babol/36/2005(H3N2)) neuraminidase activity u... 29965752
Influenza A virus EC50 = 360.0 nM 6.44 Antiviral activity against Influenza A virus A/Chicken/Hebei/LZF/2014(H5N2) infe... 29965752
Neuraminidase IC50 = 504.1 nM 6.3 Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase a... 29965752
Influenza A virus EC50 = 630.0 nM 6.2 Antiviral activity against Influenza A virus A/goose/Jiangsu/1306/2014(H5N8) inf... 29965752
Influenza A virus EC50 = 690.0 nM 6.16 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 29965752
Neuraminidase IC50 = 1038.8 nM 5.98 Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase ... 29965752
Neuraminidase IC50 = 1820.67 nM 5.74 Inhibition of Influenza A virus (A/Anhui/1/2013(H7N9)) neuraminidase activity us... 29965752
Influenza A virus EC50 = 2320.0 nM 5.63 Antiviral activity against Influenza A virus A/goose/Guangdong/SH7/2013(H5N1) in... 29965752
Neuraminidase IC50 = 5007.0 nM 5.3 Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutan... 29965752
Influenza A virus EC50 = 14170.0 nM 4.85 Antiviral activity against Influenza A virus A/duck/Guangdong/674/2014(H5N6) inf... 29965752
Influenza A virus EC50 = 29000.0 nM 4.54 Antiviral activity against Influenza A virus (A/Wisconsin/67/2005(H3N2)) infecte... 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 7
29965752 10.1021/acs.jmedchem.8b00929 Fibroblast 1
29965752 10.1021/acs.jmedchem.8b00929 MDCK 1

Data from ChEMBL 36 via Core Engine