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Compound Detail

CHEMBL3220446

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

Basic Information

ChEMBL ID CHEMBL3220446
Phase Preclinical
Structure Type MOL
InChI Key ANOPVQJRFFHSAA-HBNTYKKESA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
0.03
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N2O4
MW 256.30
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.31

Activity Summary

IC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 9.0 9.0 1.0 2
Sialidase
CHEMBL5189
 IC50 6.75 6.75 179.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 1.0 nM 9.0 Inhibition of Influenza virus neuraminidase A -
Neuraminidase IC50 = 1.0 nM 9.0 Inhibition of Influenza virus neuraminidase A -
Sialidase IC50 = 179.89 nM 6.75 Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe... 29141777

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00050K Neuraminidase 2
29141777 10.1016/j.bmcl.2017.11.003 Sialidase 1

Data from ChEMBL 36 via Core Engine