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Compound Detail

CHEMBL183817

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

Basic Information

ChEMBL ID CHEMBL183817
Phase Preclinical
Structure Type MOL
InChI Key MUJPWSPVNZGJOW-WRWGMCAJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
0.57
ALogP
5
HBA
2
HBD
101.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H23NO6
MW 301.34
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.65

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 6.39 6.39 410.0 1
Neuraminidase
CHEMBL3377
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 410.0 nM 6.39 Inhibitory concentration against neuraminidase A(A/Tokyo/3/67) of Influenza viru... 15582424
Neuraminidase IC50 = 960.0 nM 6.02 Inhibitory concentration of the compound was determined against neuraminidase B ... 15582424

Literature References

PubMed DOI Target Context # Activities
15582424 10.1016/j.bmcl.2004.10.022 Neuraminidase 2

Data from ChEMBL 36 via Core Engine