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Compound Detail

CHEMBL1767357

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NCC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767357
Phase Preclinical
Structure Type MOL
InChI Key XTZYJEHDSZEADM-FTNKSUMCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
0.67
ALogP
4
HBA
2
HBD
83.6
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 C12H14N2O3S
MW 266.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuraminidase
CHEMBL6135
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuraminidase IC50 = 530.0 nM 6.28 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