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Compound Detail

CHEMBL5177826

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O=C1C=C(c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177826
Phase Preclinical
Structure Type MOL
InChI Key UNGRGOXVSCHUCG-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
3.86
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8F4O3S
MW 356.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 5.49
EC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania panamensis
CHEMBL612882
 EC50 5.49 5.49 3240.0 1
Leishmania panamensis
CHEMBL612882
 IC50 5.49 5.33 3240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania panamensis EC50 = 3240.0 nM 5.49 Antileishmanial activity against Leishmania panamensis MHOM/CO/87/UA140-EGFP int... 34171661
Leishmania panamensis IC50 = 3240.0 nM 5.49 Antileishmanial activity against Leishmania panamensis MHOM/CO/87/UA140-EpiR-GFP... 36493616
Leishmania panamensis IC50 = 6720.0 nM 5.17 Antileishmanial activity against Leishmania panamensis MHOM/CO/87/UA140-EpiR-GFP... 36493616

Literature References

PubMed DOI Target Context # Activities
36493616 10.1016/j.ejmech.2022.115002 Leishmania panamensis 2
34171661 10.1016/j.ejmech.2021.113606 Leishmania panamensis 1
34171661 10.1016/j.ejmech.2021.113606 U-937 1

Data from ChEMBL 36 via Core Engine