Compound Detail

CHEMBL4290933

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4290933
Phase	Preclinical
Structure Type	MOL
InChI Key	QUKXWNWVUDCALS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

440.4

MW (Da)

4.23

ALogP

HBA

HBD

68.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H16F4N2O3S
MW	440.42
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.13

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	8.3	7.935	5.0	2
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	8.3	7.822	5.0	5
Unchecked CHEMBL612545	IC50	7.41	6.415	39.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.42	5.42	3800.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
Fu	0.0025	-	Homo sapiens
Fu	0.0035	-	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	5.0	nM	8.3	Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi...	30576602
Sodium channel protein type 9 subunit alpha	IC50	=	5.0	nM	8.3	Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch c...	30576602
Sodium channel protein type 9 subunit alpha	IC50	=	16.0	nM	7.8	Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin...	29541350
Sodium channel protein type 9 subunit alpha	IC50	=	16.0	nM	7.8	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	=	16.0	nM	7.8	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-
Sodium channel protein type 9 subunit alpha	IC50	=	27.0	nM	7.57	Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holdi...	30576602
Sodium channel protein type 9 subunit alpha	IC50	=	39.0	nM	7.41	Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ...	29541350
Unchecked	IC50	=	39.0	nM	7.41	Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi...	-
Sodium channel protein type 5 subunit alpha	IC50	=	3818.0	nM	5.42	Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin...	29541350
Sodium channel protein type 5 subunit alpha	IC50	=	3800.0	nM	5.42	Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho...	30576602
Unchecked	IC50	=	3818.0	nM	5.42	Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ...	-

Literature References

PubMed	DOI	Target Context	# Activities
30576602	10.1021/acs.jmedchem.8b01550	ADMET	11
30576602	10.1021/acs.jmedchem.8b01550	Sodium channel protein type 9 subunit alpha	4
29541350	10.1021/acsmedchemlett.8b00038	Sodium channel protein type 9 subunit alpha	2
30576602	10.1021/acs.jmedchem.8b01550	No relevant target	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 2B6	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 2C8	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 2C9	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 2C19	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 2D6	2
30576602	10.1021/acs.jmedchem.8b01550	Cytochrome P450 3A4	2
30576602	10.1021/acs.jmedchem.8b01550	Mus musculus	2
29541350	10.1021/acsmedchemlett.8b00038	Sodium channel protein type 5 subunit alpha	1
30576602	10.1021/acs.jmedchem.8b01550	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine