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Compound Detail

CHEMBL138307

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[O-][S+](Cc1cc(OCC(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138307
Phase Preclinical
Structure Type MOL
InChI Key FFCIBOKXBUJUQN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
3.90
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10F5N3O2S2
MW 411.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 1000.0 nM 6.0 In vitro inhibition of 14C amino-pyrine uptake was determined in isolated rabbit... 1310742

Literature References

PubMed DOI Target Context # Activities
1310742 10.1021/jm00081a004 Potassium-transporting ATPase alpha chain 1 1
1310742 10.1021/jm00081a004 Oryctolagus cuniculus 1
1310742 10.1021/jm00081a004 Potassium-transporting ATPase 1
1310742 10.1021/jm00081a004 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine