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Compound Detail

CHEMBL4471227

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O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(S)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471227
Phase Preclinical
Structure Type MOL
InChI Key CATRHWNLGHUOPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
4.14
ALogP
5
HBA
3
HBD
66.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6ClF3N4OS2
MW 354.77
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.70

Activity Summary

IC50 1 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 9.01 9.01 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 0.9822 nM 9.01 Antiviral activity against Zika virus infected in human A549 cells assessed as r... 31477351

Literature References

PubMed DOI Target Context # Activities
31477351 10.1016/j.bmcl.2019.126626 Zika virus 1

Data from ChEMBL 36 via Core Engine