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Compound Detail

CHEMBL420495

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

Basic Information

ChEMBL ID CHEMBL420495
Phase Preclinical
Structure Type MOL
InChI Key YSTLRIPWHBZYEM-YNEHKIRRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
0.33
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H25N3O3
MW 283.37
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.41

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 6.75 6.75 180.0 1
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 = 180.0 nM 6.75 Inhibition of neuraminidase of influenza A 9873727
Sialidase IC50 = 179.89 nM 6.75 Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe... 29141777

Literature References

PubMed DOI Target Context # Activities
9873727 10.1016/s0960-894x(98)00587-3 Neuraminidase 2
29141777 10.1016/j.bmcl.2017.11.003 Sialidase 1

Data from ChEMBL 36 via Core Engine