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Compound Detail

CHEMBL1161504

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CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N1C(C)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161504
Phase Preclinical
Structure Type MOL
InChI Key PMRIBROJBCQKRW-ZVBMGDMTSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
-1.35
ALogP
6
HBA
3
HBD
125.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22N4O5
MW 326.35
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.51

Activity Summary

IC50 4 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 7.28 6.98 52.0 2
Neuraminidase
CHEMBL3377
 IC50 4.89 4.795 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 52.0 nM 7.28 Compound was tested for its inhibitory activity against sialidase (influenza A v... 9526555
Neuraminidase IC50 = 210.0 nM 6.68 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 13000.0 nM 4.89 Inhibition of influenza B virus sialidase activity 9526555
Neuraminidase IC50 = 20000.0 nM 4.7 Compound was tested for its inhibitory activity against sialidase (influenza B v... 9526555

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 4

Data from ChEMBL 36 via Core Engine