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Compound Detail

CHEMBL168147

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CCC1CCC(CC)N1C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168147
Phase Preclinical
Structure Type MOL
InChI Key JYEFPZPGDOKWJK-UCIIXRRMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
0.37
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N3O5
MW 353.42
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 0.45

Activity Summary

IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 6.54 6.54 290.0 1
Neuraminidase
CHEMBL3377
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 290.0 nM 6.54 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 26000.0 nM 4.58 Inhibition of influenza B virus sialidase activity 9526555

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 3

Data from ChEMBL 36 via Core Engine