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Compound Detail

CHEMBL317645

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

Basic Information

ChEMBL ID CHEMBL317645
Phase Preclinical
Structure Type MOL
InChI Key YQUCNOUQEZHVSC-JMJZKYOTSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
-0.95
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.60
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 C13H21N3O5
MW 299.33
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.19

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 8.52 7.9183 3.0 6
Influenza A virus
CHEMBL613740
 IC50 8.52 8.52 3.0 1
Neuraminidase
CHEMBL3377
 IC50 6.44 6.166 360.0 5
Influenza B virus
CHEMBL613129
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus IC50 = 3.0 nM 8.52 Inhibitory activity against sialidase of influenza A 10098672
Neuraminidase IC50 = 3.0 nM 8.52 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 3.0 nM 8.52 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 5.0 nM 8.3 Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialid... 9526555
Neuraminidase IC50 = 20.0 nM 7.7 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 40.0 nM 7.4 Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidase... 9526555
Neuraminidase IC50 = 85.0 nM 7.07 Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialid... 9526555
Influenza B virus IC50 = 360.0 nM 6.44 Inhibitory activity against sialidase of influenza B 10098672
Neuraminidase IC50 = 360.0 nM 6.44 Inhibition of influenza B virus sialidase activity 9526555
Neuraminidase IC50 = 400.0 nM 6.4 Inhibition of influenza B sialidase (neuraminidase) -
Neuraminidase IC50 = 730.0 nM 6.14 Compound was tested for its inhibitory activity against B/Victoria/102/85 (N2) s... 9526555
Neuraminidase IC50 = 900.0 nM 6.05 Compound was tested for its inhibitory activity against B/Beijing/1/87 (N2) sial... 9526555
Neuraminidase IC50 = 1600.0 nM 5.8 Compound was tested for its inhibitory activity against B/Lee/40 sialidases. 9526555

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 11
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2
10098672 10.1016/s0960-894x(99)00031-1 Influenza A virus 1
10098672 10.1016/s0960-894x(99)00031-1 Influenza B virus 1
18255197 10.1016/j.ejmech.2007.04.011 Neuraminidase 1

Data from ChEMBL 36 via Core Engine