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Compound Detail

CHEMBL209104

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COc1ccc(CCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209104
Phase Preclinical
Structure Type MOL
InChI Key FKMGPZDWUWYQLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
1.76
ALogP
7
HBA
4
HBD
154.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24ClN7O2
MW 405.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amiloride-sensitive sodium channel subunit alpha
CHEMBL1791
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amiloride-sensitive sodium channel subunit alpha IC50 = 77.0 nM 7.11 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