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Compound Detail

CHEMBL163966

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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)CCC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163966
Phase Preclinical
Structure Type MOL
InChI Key PHYBFKLXQMCMNU-XFWWHTIISA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
-0.41
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.65
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 C15H23N3O5
MW 325.37
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.37

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.3 7.1788 5.0 8
Neuraminidase
CHEMBL3377
 IC50 6.47 5.505 340.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 5.0 nM 8.3 Compound was tested for its inhibitory activity against sialidase (influenza A v... 9526555
Neuraminidase IC50 = 6.0 nM 8.22 Inhibition of sialidase (Flu A, 5 nM) 9526555
Neuraminidase IC50 = 6.0 nM 8.22 Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialid... 9526555
Neuraminidase IC50 = 35.0 nM 7.46 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 110.0 nM 6.96 Compound was tested for its inhibitory activity against sialidase (influenza A v... 9526555
Neuraminidase IC50 = 120.0 nM 6.92 Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialid... 9526555
Neuraminidase IC50 = 340.0 nM 6.47 Inhibition of Influenza B virus sialidase activity 9526555
Neuraminidase IC50 = 1600.0 nM 5.8 Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidase... 9526555
Neuraminidase IC50 = 1600.0 nM 5.8 Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sial... 9526555
Neuraminidase IC50 = 2800.0 nM 5.55 Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM). 9526555
Neuraminidase IC50 = 3400.0 nM 5.47 Compound was tested for its inhibitory activity against B/Lee/40 sialidases. 9526555
Neuraminidase IC50 = 53000.0 nM 4.28 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 16

Data from ChEMBL 36 via Core Engine