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Compound Detail

CHEMBL3984899

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O=C(CCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984899
Phase Preclinical
Structure Type MOL
InChI Key SHKRFRMXWHNKAJ-RQZCQDPDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
1.59
ALogP
6
HBA
5
HBD
122.4
PSA (Ų)
0.33
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 C16H16N2O5
MW 316.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL2396505
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 120.0 nM 6.92 Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia... 27191615

Literature References

PubMed DOI Target Context # Activities
27191615 10.1016/j.ejmech.2016.03.085 Genome polyprotein 1

Data from ChEMBL 36 via Core Engine