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Compound Detail

CHEMBL161629

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

Basic Information

ChEMBL ID CHEMBL161629
Phase Preclinical
Structure Type MOL
InChI Key JPSIECUFNYIDPF-IACUBPJLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.10
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27N3O5
MW 341.41
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 0.15

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 240.0 nM 6.62 Inhibitory activity against influenza A sialidase (Aichi) 11266166

Literature References

PubMed DOI Target Context # Activities
11266166 10.1016/s0960-894x(01)00019-1 Neuraminidase 2
11266166 10.1016/s0960-894x(01)00019-1 Influenza A virus 1
11266166 10.1016/s0960-894x(01)00019-1 Influenza B virus 1

Data from ChEMBL 36 via Core Engine