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Compound Detail

CHEMBL1767359

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N#Cc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767359
Phase Preclinical
Structure Type MOL
InChI Key VPJUITGJQLAISK-NUHJPDEHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
0.54
ALogP
5
HBA
2
HBD
107.4
PSA (Ų)
0.84
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 C13H13N3O3S
MW 291.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 810.0 nM 6.09 Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA sub... 21382719

Literature References

PubMed DOI Target Context # Activities
21382719 10.1016/j.bmc.2011.02.019 Neuraminidase 1

Data from ChEMBL 36 via Core Engine