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Compound Detail

CHEMBL4280263

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CCC(CC)OC1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280263
Phase Preclinical
Structure Type MOL
InChI Key NENPYTRHICXVCS-IAMFDIQRSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
0.81
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.67
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 C14H24N2O4
MW 284.36
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.43

Activity Summary

EC50 2 meas. best 7.78
IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL1287610
 IC50 9.0 9.0 1.0 1
Influenza A virus
CHEMBL613740
 EC50 7.78 6.615 16.6 2
Neuraminidase
CHEMBL6135
 IC50 6.57 6.57 272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.99 nM 9.0 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f... 29324342
Influenza A virus EC50 = 16.6 nM 7.78 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... 29324342
Neuraminidase IC50 = 272.0 nM 6.57 Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr... 29324342
Influenza A virus EC50 = 3520.0 nM 5.45 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram... 29324342

Literature References

PubMed DOI Target Context # Activities
29324342 10.1016/j.ejmech.2017.12.072 Neuraminidase 2
29324342 10.1016/j.ejmech.2017.12.072 Influenza A virus 2
29324342 10.1016/j.ejmech.2017.12.072 MDCK 1

Data from ChEMBL 36 via Core Engine