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Compound Detail

CHEMBL1531435

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C=CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1531435
Phase Preclinical
Structure Type MOL
InChI Key PSSJOGLFMBGWOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.66
ALogP
6
HBA
2
HBD
84.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O2S2
MW 334.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.13

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Zika virus
CHEMBL4296612
 IC50 6.79 6.79 160.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Zika virus IC50 = 160.3 nM 6.79 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 2

Data from ChEMBL 36 via Core Engine