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Compound Detail

CHEMBL1944743

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COc1ccc(CCC[N+](C)(C)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1944743
Phase Preclinical
Structure Type MOL
InChI Key IUKQOBIFMQLICK-UHFFFAOYSA-N
Parent Compound CHEMBL1962661
Active Moiety CHEMBL1962661
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
1.74
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28BrClN6O2
MW 487.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.75 6.66 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 180.0 nM 6.75 Inhibition of guinea pig ENaCbeta1/gamma1 expressed in FRT cells by short-circui... 22197144
Unchecked IC50 = 270.0 nM 6.57 Inhibition of human ENaC in HBE cells by short-circuit current technique 22197144

Literature References

PubMed DOI Target Context # Activities
22197144 10.1016/j.bmcl.2011.12.016 No relevant target 4
22197144 10.1016/j.bmcl.2011.12.016 Unchecked 2
22197144 10.1016/j.bmcl.2011.12.016 Caco-2 2
22197144 10.1016/j.bmcl.2011.12.016 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine