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Compound Detail

CHEMBL53050

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

Basic Information

ChEMBL ID CHEMBL53050
Phase Preclinical
Structure Type MOL
InChI Key CPEQXRRROPTVGA-HBNTYKKESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
-0.20
ALogP
4
HBA
3
HBD
101.7
PSA (Ų)
0.59
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 C12H18N2O4
MW 254.29
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.15

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 2200.0 nM 5.66 Inhibition of neuraminidase of influenza A/PR/8/34(H1N1) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00333-8 Neuraminidase 1

Data from ChEMBL 36 via Core Engine