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Compound Detail

CHEMBL4867322

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COCCNC(COc1cc(C)cc(C)c1)C1CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867322
Phase Preclinical
Structure Type MOL
InChI Key MMWKWKKYUHTVQT-UHFFFAOYSA-N
Parent Compound CHEMBL5028719
Active Moiety CHEMBL5028719
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
2.70
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H26ClNO2
MW 299.84
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.28

Activity Summary

IC50 3 meas. best 4.29
EC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 4.29 4.15 51800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 22.0 nM 7.66 Antiarrhythmic activity in patient-derived hiPSC-CMs carrying LQT3 mutation asse... 33942619
Unchecked IC50 = 51800.0 nM 4.29 Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... 33942619
Unchecked IC50 = 98000.0 nM 4.01 Inhibition of potassium channel (unknown origin) expressed in CHO cells assessed... 33942619

Literature References

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

Data from ChEMBL 36 via Core Engine