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Compound Detail

CHEMBL1798025

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CCCCc1ccc(-c2nc(C)c(C(=O)SC)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1798025
Phase Preclinical
Structure Type MOL
InChI Key CJIHTKMJDYCASD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.5
MW (Da)
4.96
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NOS2
MW 305.47
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 4.34 4.34 45600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 45600.0 nM 4.34 Antiviral activity against luciferase reporting full length Yellow fever virus i... 21612931

Literature References

PubMed DOI Target Context # Activities
21612931 10.1016/j.bmc.2011.04.041 Yellow fever virus 2
21612931 10.1016/j.bmc.2011.04.041 ADMET 2

Data from ChEMBL 36 via Core Engine