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Compound Detail

CHEMBL71078

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CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)NCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71078
Phase Preclinical
Structure Type MOL
InChI Key RFTNJWOYPLIOEB-NWANDNLSSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
-0.46
ALogP
5
HBA
4
HBD
130.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O5
MW 347.37
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.21

Activity Summary

IC50 8 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL2051
 IC50 4.92 4.92 12000.0 4
Neuraminidase
CHEMBL3377
 IC50 4.17 4.17 67000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 12000.0 nM 4.92 Inhibitory activity against influenza A virus sialidase -
Neuraminidase IC50 = 12000.0 nM 4.92 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 12000.0 nM 4.92 Inhibition of influenza A virus sialidase activity 9526555
Neuraminidase IC50 = 12000.0 nM 4.92 Inhibition of influenza A sialidase (neuraminidase) -
Neuraminidase IC50 = 67000.0 nM 4.17 Inhibitory activity against influenza B virus sialidase -
Neuraminidase IC50 = 67000.0 nM 4.17 Compound was tested for inhibitory concentration against Influenza sialidase typ... 9526556
Neuraminidase IC50 = 67000.0 nM 4.17 Inhibition of influenza B virus sialidase activity 9526555
Neuraminidase IC50 = 67000.0 nM 4.17 Inhibition of influenza B sialidase (neuraminidase) -

Literature References

PubMed DOI Target Context # Activities
9526555 10.1021/jm970374b Neuraminidase 4
- 10.1016/S0960-894X(97)00399-5 Neuraminidase 2
9526556 10.1021/jm9703754 Neuraminidase 2
- 10.1016/S0960-894X(96)00542-2 Neuraminidase 2

Data from ChEMBL 36 via Core Engine