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Compound Detail

CHEMBL4435841

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C=CCSc1nnc(NC(=S)Nc2ccc(Br)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435841
Phase Preclinical
Structure Type MOL
InChI Key YSUFXUFZWJMCAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.39
ALogP
5
HBA
2
HBD
49.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11BrN4S3
MW 387.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.72

Activity Summary

IC50 1 meas. best 9.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 9.83 9.83 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 0.1466 nM 9.83 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 A549 2
31477351 10.1016/j.bmcl.2019.126626 Zika virus 1

Data from ChEMBL 36 via Core Engine