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Compound Detail

CHEMBL4862853

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Cc1cc(C)cc(OCC(N)c2ccccc2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862853
Phase Preclinical
Structure Type MOL
InChI Key YECTXWSAIMUQLI-UHFFFAOYSA-N
Parent Compound CHEMBL5028707
Active Moiety CHEMBL5028707
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
3.38
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.89
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 C16H20ClNO
MW 277.80
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 5.4333 200.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 720.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of sodium channel (unknown origin) expressed in HEK cells assessed as... 33942619
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of potassium channel (unknown origin) expressed in CHO cells assessed... 33942619
Unchecked IC50 = 41100.0 nM 4.39 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
33942619 10.1021/acs.jmedchem.0c01545 No relevant target 1
33942619 10.1021/acs.jmedchem.0c01545 Cytochrome P450 3A4 1
33942619 10.1021/acs.jmedchem.0c01545 Cytochrome P450 3A5 1
33942619 10.1021/acs.jmedchem.0c01545 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine