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Compound Detail

CHEMBL4555491

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C=CCNc1nc(NC(=O)Nc2ccc(Br)cc2)ns1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555491
Phase Preclinical
Structure Type MOL
InChI Key JYTHDZIAUBWXAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

354.2
MW (Da)
3.54
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.72
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 C12H12BrN5OS
MW 354.23
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.96

Activity Summary

IC50 1 meas. best 10.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 10.01 10.01 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 0.0977 nM 10.01 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 A549 2
31477351 10.1016/j.bmcl.2019.126626 Zika virus 1

Data from ChEMBL 36 via Core Engine