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Compound Detail

CHEMBL3357207

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

Basic Information

ChEMBL ID CHEMBL3357207
Phase Preclinical
Structure Type MOL
InChI Key SPIVRZSUDNHNIY-BFHYXJOUSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
-0.20
ALogP
6
HBA
3
HBD
127.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H27N3O5S
MW 361.46
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.64

Activity Summary

IC50 2 meas. best 7.17
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL3559643
 IC50 7.17 7.17 67.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.4 6.4 401.0 1
Neuraminidase
CHEMBL1287610
 IC50 4.72 4.72 19085.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 67.5 nM 7.17 Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase using 2-(4-methyl... 25456388
NON-PROTEIN TARGET EC50 = 401.0 nM 6.4 Antiviral activity against Influenza A virus A/WSN/1933(H1N1) infected in MDCK c... 25456388
Neuraminidase IC50 = 19085.0 nM 4.72 Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase H275Y mutant usin... 25456388

Literature References

PubMed DOI Target Context # Activities
25456388 10.1016/j.bmc.2014.10.005 Neuraminidase 2
25456388 10.1016/j.bmc.2014.10.005 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine