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Compound Detail

CHEMBL92764

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COc1ccc(Nc2nc(N(C)c3ccccc3)c3ccccc3n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92764
Phase Preclinical
Structure Type MOL
InChI Key VVJBSTDBCMDOHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.5
MW (Da)
5.46
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O
MW 370.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium-transporting ATPase
CHEMBL2095228
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium-transporting ATPase IC50 = 360.0 nM 6.44 Inhibition of K+ stimulated gastric ATPase activity 7629814

Literature References

PubMed DOI Target Context # Activities
7629814 10.1021/jm00014a027 Potassium-transporting ATPase 1

Data from ChEMBL 36 via Core Engine