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Compound Detail

CHEMBL4214443

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C=CCSc1nsc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214443
Phase Preclinical
Structure Type MOL
InChI Key RUPQGZNDHWWFIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
5.13
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10ClF3N4OS2
MW 394.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.51

Activity Summary

IC50 1 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 9.5 9.5 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 0.3177 nM 9.5 Antiviral activity against Zika virus infected in human A549 cells preincubated ... 29258771

Literature References

PubMed DOI Target Context # Activities
29258771 10.1016/j.bmcl.2017.12.019 A549 4
29258771 10.1016/j.bmcl.2017.12.019 Zika virus 1

Data from ChEMBL 36 via Core Engine