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Compound Detail

CHEMBL93756

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Cc1cc(F)ccc1Nc1nc(N(C)c2ccccc2)c2cccc(OCCCN(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93756
Phase Preclinical
Structure Type MOL
InChI Key HKOIWOMVAXACGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.92
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30FN5O
MW 459.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium-transporting ATPase
CHEMBL2095228
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium-transporting ATPase IC50 = 36.0 nM 7.44 Inhibition of K+ stimulated gastric ATPase activity 7629814

Literature References

PubMed DOI Target Context # Activities
7629814 10.1021/jm00014a027 Potassium-transporting ATPase 2
7629814 10.1021/jm00014a027 Canis familiaris 1

Data from ChEMBL 36 via Core Engine