Compound Detail

CHEMBL4460028

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CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4460028
Phase	Preclinical
Structure Type	MOL
InChI Key	GFSUVQOECDPIQJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

496.6

MW (Da)

4.96

ALogP

HBA

HBD

74.3

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H23F3N4O2S2
MW	496.58
Aromatic Rings	3
Heavy Atoms	33
NP-Likeness	-1.51

Activity Summary

IC50 15 meas. best 7.51

EC50 3 meas. best 6.38

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SCN2A/SCN1B CHEMBL4523672	IC50	7.51	7.51	31.0	1
SCN8A/SCN1B CHEMBL4523671	IC50	7.22	7.22	60.0	1
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	7.19	6.825	64.0	2
Unchecked CHEMBL612545	IC50	6.72	6.72	189.0	1
Mus musculus CHEMBL375	EC50	6.38	6.26	420.0	2
SCN9A/SCN1B CHEMBL4523670	IC50	6.18	6.18	664.0	1
Sodium channel protein type 1 subunit alpha CHEMBL1845	IC50	5.0	4.9	10000.0	2
Nuclear receptor subfamily 1 group I member 2 CHEMBL3401	EC50	4.93	4.93	11800.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.65	4.65	22200.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.64	4.64	23000.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.52	4.52	30000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.38	4.38	42000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.3	4.3	50000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.3	4.3	50000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.3	4.3	50000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	11.0	mL.min-1.kg-1	Homo sapiens
CL	302.0	mL.min-1.kg-1	Mus musculus
CL	22.0	mL.min-1.kg-1	Homo sapiens
CL	790.0	mL.min-1.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SCN2A/SCN1B	IC50	=	31.0	nM	7.51	Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B...	31525968
SCN8A/SCN1B	IC50	=	60.0	nM	7.22	Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B...	31525968
Sodium channel protein type 8 subunit alpha	IC50	=	64.0	nM	7.19	Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo...	-
Unchecked	IC50	=	189.0	nM	6.72	Inhibition of recombinant human full length SCN1B/Nav1.6 N1768D mutant co-expres...	31525968
Sodium channel protein type 8 subunit alpha	IC50	=	346.0	nM	6.46	Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o...	-
Mus musculus	EC50	=	420.0	nM	6.38	Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB...	31525968
SCN9A/SCN1B	IC50	=	664.0	nM	6.18	Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B...	31525968
Mus musculus	EC50	=	720.0	nM	6.14	Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB...	31525968
Sodium channel protein type 1 subunit alpha	IC50	=	10000.0	nM	5.0	Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo...	-
Nuclear receptor subfamily 1 group I member 2	EC50	=	11800.0	nM	4.93	Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ...	31525968
Sodium channel protein type 1 subunit alpha	IC50	=	15949.0	nM	4.8	Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22200.0	nM	4.65	Inhibition of human ERG expressed in HEK293 cells by IonWorks barracuda patch cl...	31525968
Cytochrome P450 2C9	IC50	=	23000.0	nM	4.64	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc...	31525968
Sodium channel protein type 5 subunit alpha	IC50	=	30000.0	nM	4.52	Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o...	-
Cytochrome P450 2D6	IC50	=	42000.0	nM	4.38	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	31525968
Cytochrome P450 1A2	IC50	=	50000.0	nM	4.3	Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate inc...	31525968
Cytochrome P450 2C19	IC50	=	50000.0	nM	4.3	Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate...	31525968
Cytochrome P450 3A4	IC50	=	50000.0	nM	4.3	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu...	31525968

Literature References

PubMed	DOI	Target Context	# Activities
31525968	10.1021/acs.jmedchem.9b01032	ADMET	14
31525968	10.1021/acs.jmedchem.9b01032	Mus musculus	7
31525968	10.1021/acs.jmedchem.9b01032	Unchecked	5
31525968	10.1021/acs.jmedchem.9b01032	No relevant target	2
31525968	10.1021/acs.jmedchem.9b01032	Nuclear receptor subfamily 1 group I member 2	2
31525968	10.1021/acs.jmedchem.9b01032	SCN8A/SCN1B	1
31525968	10.1021/acs.jmedchem.9b01032	SCN1A/SCN1B	1
31525968	10.1021/acs.jmedchem.9b01032	SCN5A/SCN1B	1
31525968	10.1021/acs.jmedchem.9b01032	SCN2A/SCN1B	1
31525968	10.1021/acs.jmedchem.9b01032	SCN9A/SCN1B	1
31525968	10.1021/acs.jmedchem.9b01032	Cytochrome P450 1A2	1
31525968	10.1021/acs.jmedchem.9b01032	Cytochrome P450 2C19	1
31525968	10.1021/acs.jmedchem.9b01032	Cytochrome P450 2C9	1
31525968	10.1021/acs.jmedchem.9b01032	Cytochrome P450 2D6	1
31525968	10.1021/acs.jmedchem.9b01032	Cytochrome P450 3A4	1
31525968	10.1021/acs.jmedchem.9b01032	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine