Compound Detail

CHEMBL4459790

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CN(C)S(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)cn(C)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459790
Phase	Preclinical
Structure Type	MOL
InChI Key	XVAAFMXQOXPESU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.4

MW (Da)

3.40

ALogP

HBA

HBD

71.4

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	5.77	5.745	1700.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.72	4.72	19000.0	1
Unchecked CHEMBL612545	IC50	4.61	4.61	24494.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	1700.0	nM	5.77	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	=	1920.0	nM	5.72	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-
Sodium channel protein type 5 subunit alpha	IC50	=	19000.0	nM	4.72	Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho...	30576602
Unchecked	IC50	=	24494.0	nM	4.61	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