Compound Detail

CHEMBL4063274

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O=C(Nc1cccc(C(F)(F)F)c1-c1ccccn1)c1cccc(-c2ncccc2C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063274
Phase	Preclinical
Structure Type	MOL
InChI Key	NSUPANGHWGJPCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.4

MW (Da)

7.10

ALogP

HBA

HBD

54.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.32	7.32	48.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	6.32	6.32	480.0	1

Parameter	Value	Units	Species
CL	74.0	mL.min-1.g-1	Homo sapiens
CL	171.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	48.0	nM	7.32	Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV ...	28684121
Sodium channel protein type 5 subunit alpha	IC50	=	480.0	nM	6.32	Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential...	28684121

PubMed	DOI	Target Context	# Activities
28684121	10.1016/j.bmcl.2017.06.054	Unchecked	3
28684121	10.1016/j.bmcl.2017.06.054	Liver	2
28684121	10.1016/j.bmcl.2017.06.054	Sodium channel protein type 9 subunit alpha	1
28684121	10.1016/j.bmcl.2017.06.054	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine