Compound Detail

CHEMBL4462435

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CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462435
Phase	Preclinical
Structure Type	MOL
InChI Key	YTGONBDYWLEARV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

3.57

ALogP

HBA

HBD

77.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	7.1	6.69	80.0	2
Unchecked CHEMBL612545	IC50	6.56	6.56	275.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	80.0	nM	7.1	Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho...	30576602
Unchecked	IC50	=	275.0	nM	6.56	Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi...	-
Sodium channel protein type 9 subunit alpha	IC50	=	525.0	nM	6.28	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-
Sodium channel protein type 5 subunit alpha	IC50	=	18000.0	nM	4.75	Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho...	30576602

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