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Compound Detail

CHEMBL4066146

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COc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)cc1

Basic Information

ChEMBL ID CHEMBL4066146
Phase Preclinical
Structure Type MOL
InChI Key FXGKNJIVHOAGPG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
3.02
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11F3N2O3S
MW 332.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 6.67 6.67 215.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
28351592 10.1016/j.bmcl.2017.03.041 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine