Compound Detail

CHEMBL3113248

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CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc[nH]c3)c2)nc1N.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3113248
Phase	Preclinical
Structure Type	MOL
InChI Key	MKBSAQMAGICRME-UHFFFAOYSA-N
Parent Compound	CHEMBL3113247
Active Moiety	CHEMBL3113247

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.4

MW (Da)

3.50

ALogP

HBA

HBD

115.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	4.92	4.92	12000.0	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 3 subunit alpha	IC50	=	12000.0	nM	4.92	Modulation of human Nav1.3 in open-inactivated state assessed as inhibition of i...	24440379
Sodium channel protein type 4 subunit alpha	IC50	=	15000.0	nM	4.82	Modulation of human Nav1.4 in open-inactivated state assessed as inhibition of i...	24440379

PubMed	DOI	Target Context	# Activities
24440379	10.1016/j.ejmech.2013.12.034	Sodium channel protein type 9 subunit alpha	2
24440379	10.1016/j.ejmech.2013.12.034	Sodium channel protein type 5 subunit alpha	2
24440379	10.1016/j.ejmech.2013.12.034	Sodium channel protein type 4 subunit alpha	2
24440379	10.1016/j.ejmech.2013.12.034	Sodium channel protein type 3 subunit alpha	2

Data from ChEMBL 36 via Core Engine