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Compound Detail

CHEMBL1161288

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

Basic Information

ChEMBL ID CHEMBL1161288
Phase Preclinical
Structure Type MOL
InChI Key ALOJVGUWCBVTJT-NBEYISGCSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
-2.45
ALogP
6
HBA
5
HBD
133.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H19N3O5
MW 273.29
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 4.89
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 Ki 5.77 5.77 1690.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase Ki = 1690.0 nM 5.77 Neuraminidase binding affinity in Influenza A 10602699
Unchecked IC50 = 13000.0 nM 4.89 Inhibitory concentration against neuraminidase. 10602699

Literature References

PubMed DOI Target Context # Activities
10602699 10.1021/jm990105g Unchecked 1
10602699 10.1021/jm990105g Neuraminidase 1

Data from ChEMBL 36 via Core Engine