Compound Detail

CHEMBL4641238

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Cc1nsc(NS(=O)(=O)c2cc(F)c(O[C@H]3CCC[C@@H]3c3ccnn3C)cc2F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641238
Phase	Preclinical
Structure Type	MOL
InChI Key	WGLIKNZYPIHIIX-ABAIWWIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.5

MW (Da)

3.37

ALogP

HBA

HBD

99.0

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 CHEMBL4630765	IC50	4.25	4.25	56100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha/beta-1/beta-2	IC50	=	56100.0	nM	4.25	Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi...	32392056

PubMed	DOI	Target Context	# Activities
32392056	10.1021/acs.jmedchem.0c00259	No relevant target	4
32392056	10.1021/acs.jmedchem.0c00259	Sodium channel protein type 9 subunit alpha/beta-1/beta-2	2
32392056	10.1021/acs.jmedchem.0c00259	Cytochrome P450 3A4	2
32392056	10.1021/acs.jmedchem.0c00259	Sodium channel protein type 1 subunit alpha/beta-1/beta-2	1
32392056	10.1021/acs.jmedchem.0c00259	Sodium channel protein type 5 subunit alpha/beta-1/beta-2	1
32392056	10.1021/acs.jmedchem.0c00259	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32392056	10.1021/acs.jmedchem.0c00259	ADMET	1
32392056	10.1021/acs.jmedchem.0c00259	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine