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Compound Detail

CHEMBL1798021

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COC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(Br)Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1798021
Phase Preclinical
Structure Type MOL
InChI Key PPQKGLHBYNTUSR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.1
MW (Da)
5.40
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Br2F3NO2S
MW 459.08
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.22

Activity Summary

EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 10600.0 nM 4.97 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