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Compound Detail

CHEMBL524352

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N#Cc1ccc2cc1Oc1cc(Cl)cc(c1)CN1CC[C@@H](NCc3cncn3C2)C1=O

Basic Information

ChEMBL ID CHEMBL524352
Phase Preclinical
Structure Type MOL
InChI Key HHCUIUUICDIYLM-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
3.45
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN5O2
MW 433.90
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.08

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
IC50 6.66 6.66 220.0 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 = 220.0 nM 6.66 Inhibition of human ERG channel 19534531

Literature References

PubMed DOI Target Context # Activities
19534531 10.1021/jm900002x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine