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Compound Detail

CHEMBL537847

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CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537847
Phase Preclinical
Structure Type MOL
InChI Key XTINZQHESFQVNE-SRTPWMEPSA-N
Parent Compound CHEMBL123558
Active Moiety CHEMBL123558
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.0
MW (Da)
3.23
ALogP
6
HBA
0
HBD
72.6
PSA (Ų)
0.35
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 C23H29Cl2N5O3
MW 494.42
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.25 6.25 562.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 562.34 nM 6.25 Inhibition of human voltage-gated potassium channel subunit Kv11.1 (ERG K+ chann... 15745831

Literature References

PubMed DOI Target Context # Activities
15745831 10.1016/j.bmcl.2005.01.008 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine