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Compound Detail

CHEMBL1767361

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COc1cccc(C2SC[C@@H](C(=O)O)N2C(=O)CN)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767361
Phase Preclinical
Structure Type MOL
InChI Key DHJOUYDHHMTCRY-KBPLZSHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
0.39
ALogP
6
HBA
3
HBD
113.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2O5S
MW 312.35
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 140.0 nM 6.85 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