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Compound Detail

CHEMBL4853576

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Cc1cc(C)cc(OCC(N)C2CC2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853576
Phase Preclinical
Structure Type MOL
InChI Key GUFRVRJGTDKPAZ-UHFFFAOYSA-N
Parent Compound CHEMBL5028066
Active Moiety CHEMBL5028066
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
2.42
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H20ClNO
MW 241.76
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.20

Activity Summary

IC50 3 meas. best 5.0
EC50 1 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.69 5.69 2060.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.4867 10000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2060.0 nM 5.69 Antiarrhythmic activity in patient-derived hiPSC-CMs carrying LQT3 mutation asse... 33942619
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... 33942619
Unchecked IC50 = 45800.0 nM 4.34 Inhibition of potassium channel (unknown origin) expressed in CHO cells assessed... 33942619
Unchecked IC50 = 76800.0 nM 4.12 Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... 33942619

Literature References

PubMed DOI Target Context # Activities
33942619 10.1021/acs.jmedchem.0c01545 Unchecked 11

Data from ChEMBL 36 via Core Engine