Compound Detail

CHEMBL4442002

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CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)N(C)C)ccc23)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4442002
Phase	Preclinical
Structure Type	MOL
InChI Key	GGGZIQKBLHEAFX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.0

MW (Da)

3.46

ALogP

HBA

HBD

93.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.89	5.89	1280.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.2	5.2	6300.0	1
Unchecked CHEMBL612545	IC50	5.2	5.2	6331.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	1300.0	nM	5.89	Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho...	30576602
Sodium channel protein type 9 subunit alpha	IC50	=	1280.0	nM	5.89	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-
Sodium channel protein type 5 subunit alpha	IC50	=	6300.0	nM	5.2	Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho...	30576602
Unchecked	IC50	=	6331.0	nM	5.2	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-

PubMed	DOI	Target Context	# Activities
30576602	10.1021/acs.jmedchem.8b01550	Sodium channel protein type 9 subunit alpha	1
30576602	10.1021/acs.jmedchem.8b01550	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine