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Compound Detail

CHEMBL213175

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N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213175
Phase Preclinical
Structure Type MOL
InChI Key KQSVMIMWOAPSFB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
1.06
ALogP
6
HBA
5
HBD
182.6
PSA (Ų)
0.26
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 C17H20ClN7O3
MW 405.85
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amiloride-sensitive sodium channel subunit alpha
CHEMBL1791
 IC50 7.29 7.29 51.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amiloride-sensitive sodium channel subunit alpha IC50 = 51.0 nM 7.29 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