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

CHEMBL4795384

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(-c3nccs3)cc2)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795384
Phase Preclinical
Structure Type MOL
InChI Key KGYSVIKSNNMHTQ-BHDDXSALSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.76
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.50
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 C24H31N3O4S
MW 457.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

IC50 9 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.78 6.71 1.7 6
Influenza A virus
CHEMBL613740
 IC50 7.23 6.4733 59.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.67 nM 8.78 Inhibition of Influenza A virus (A/California/04/2009(H1N1)) pdm09 Neuraminidase... 32092589
Unchecked IC50 = 10.21 nM 7.99 Inhibition of Influenza A virus (A/Babo1/36/2005 (H3N2)) Neuraminidase N2 preinc... 32092589
Influenza A virus IC50 = 59.0 nM 7.23 Antiviral activity against Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) ... 32092589
Unchecked IC50 = 108.57 nM 6.96 Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014 (H5N8)) group-1 Neura... 32092589
Influenza A virus IC50 = 200.0 nM 6.7 Antiviral activity against Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) g... 32092589
Unchecked IC50 = 391.5 nM 6.41 Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) group-1 Neura... 32092589
Influenza A virus IC50 = 3230.0 nM 5.49 Antiviral activity against Influenza A virus (A/Duck/Guangdong/674/2014 (H5N6)) ... 32092589
Unchecked IC50 = 7881.67 nM 5.1 Inhibition of Influenza A virus (A/chicken/Hebei/LZF/ 2014(H5N2)) group-2 Neuram... 32092589
Unchecked IC50 = 9595.0 nM 5.02 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