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Compound Detail

CHEMBL140657

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Cc1sc(C)c2[nH]c([S+]([O-])Cc3cc(OCC(F)(F)C(F)(F)F)ccn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140657
Phase Preclinical
Structure Type MOL
InChI Key YLHWTZIMDHCCKB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
4.52
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.45
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 C16H14F5N3O2S2
MW 439.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.70

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 Oryctolagus cuniculus 1
1310742 10.1021/jm00081a004 Potassium-transporting ATPase 1

Data from ChEMBL 36 via Core Engine