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Compound Detail

CHEMBL50254

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CCCN(C)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 CHEMBL50254
Phase Preclinical
Structure Type MOL
InChI Key MSQFCWWHCMTEME-JMJZKYOTSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
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 0.05

Activity Summary

IC50 12 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 6.96 6.3886 110.0 7
Neuraminidase
CHEMBL3377
 IC50 4.64 4.64 23000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 110.0 nM 6.96 Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sia... 9526555
Neuraminidase IC50 = 180.0 nM 6.75 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 180.0 nM 6.75 Inhibition of sialidase (Flu A, 5 nM) 9526555
Neuraminidase IC50 = 180.0 nM 6.75 Compound was tested for its inhibitory activity against A/Aichi/2/68 (N2) sialid... 9526555
Neuraminidase IC50 = 180.0 nM 6.75 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 3700.0 nM 5.43 Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidase... 9526555
Neuraminidase IC50 = 4700.0 nM 5.33 Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialid... 9526555
Neuraminidase IC50 = 23000.0 nM 4.64 Inhibition of influenza sialidase was determined by measuring the ability to inh... -
Neuraminidase IC50 = 23000.0 nM 4.64 Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM). 9526555
Neuraminidase IC50 = 23000.0 nM 4.64 Compound was tested for its inhibitory activity against B/Lee/40 sialidases. 9526555
Neuraminidase IC50 = 23000.0 nM 4.64 Inhibition of influenza B sialidase (neuraminidase) -

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 9
- 10.1016/0960-894X(96)00318-6 Neuraminidase 2
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2
- 10.1016/0960-894X(96)00318-6 Influenza A virus 1
- 10.1016/0960-894X(96)00318-6 Influenza B virus 1
18255197 10.1016/j.ejmech.2007.04.011 Neuraminidase 1

Data from ChEMBL 36 via Core Engine