Compound Detail

CHEMBL4560169

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CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4560169
Phase	Preclinical
Structure Type	MOL
InChI Key	OSNZUISQROCPPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.0

MW (Da)

4.15

ALogP

HBA

HBD

90.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.66	6.29	22.0	2
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	6.54	6.535	290.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	22.0	nM	7.66	Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi...	-
Sodium channel protein type 9 subunit alpha	IC50	=	290.0	nM	6.54	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	=	294.0	nM	6.53	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-
Sodium channel protein type 5 subunit alpha	IC50	=	12000.0	nM	4.92	Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho...	30576602
Unchecked	IC50	=	11989.0	nM	4.92	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