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Compound Detail

CHEMBL2017995

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C[N+](C)(C)[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017995
Phase Preclinical
Structure Type MOL
InChI Key ZWNHNVANWNKOEL-YDALLXLXSA-N
Parent Compound CHEMBL2021708
Active Moiety CHEMBL2021708
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.9
MW (Da)
1.34
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClIN6O
MW 490.78
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 Blockade of human ENaC expressed in HBE cells by short-circuit current assay 22425452

Literature References

PubMed DOI Target Context # Activities
22425452 10.1016/j.bmcl.2012.02.067 Unchecked 1

Data from ChEMBL 36 via Core Engine