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Compound Detail

CHEMBL157751

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CN(C)c1ccccc1C[S+]([O-])c1nccn1-c1cc(OCC(F)(F)F)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157751
Phase Preclinical
Structure Type MOL
InChI Key LAFXTODWQLJDHM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
3.58
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N4O2S
MW 424.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium-transporting ATPase
CHEMBL2095228
 IC50 5.17 5.17 6800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium-transporting ATPase IC50 = 6800.0 nM 5.17 In vitro inhibition against H+/K+ ATPase from porcine gastric mucosal membrane v... 8558532

Literature References

PubMed DOI Target Context # Activities
8558532 10.1021/jm950610n Potassium-transporting ATPase 2

Data from ChEMBL 36 via Core Engine