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Compound Detail

CHEMBL379756

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COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379756
Phase Preclinical
Structure Type MOL
InChI Key BLDRVAKLJPKASG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
1.15
ALogP
8
HBA
4
HBD
171.6
PSA (Ų)
0.22
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 C18H22ClN7O3
MW 419.87
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amiloride-sensitive sodium channel subunit alpha
CHEMBL1791
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amiloride-sensitive sodium channel subunit alpha IC50 = 22.0 nM 7.66 Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysi... 16821771

Literature References

PubMed DOI Target Context # Activities
16821771 10.1021/jm051134w Epithelial cell 1
16821771 10.1021/jm051134w Amiloride-sensitive sodium channel subunit alpha 1

Data from ChEMBL 36 via Core Engine