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Compound Detail

CHEMBL1956716

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

Basic Information

ChEMBL ID CHEMBL1956716
Phase Preclinical
Structure Type MOL
InChI Key WKQXIYQYFFINFS-UHQOWUJDSA-M
Parent Compound CHEMBL1963657
Active Moiety CHEMBL1963657
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
0.97
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H23KN2O4
MW 334.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 1.62

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 10.0 8.75 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 0.1 nM 10.0 Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus u... 22342267
Neuraminidase IC50 = 31.8 nM 7.5 Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus u... 22342267

Literature References

PubMed DOI Target Context # Activities
22342267 10.1016/j.bmc.2012.01.026 Neuraminidase 2

Data from ChEMBL 36 via Core Engine