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Compound Detail

CHEMBL4466858

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C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466858
Phase Preclinical
Structure Type MOL
InChI Key KTUKIQYULOKPOV-JTQLQIEISA-N
8
Targets
10
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
4.53
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3N3O2S2
MW 413.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

IC50 9 meas. best 7.33
EC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN2A/SCN1B
CHEMBL4523672
 IC50 7.33 7.33 47.0 1
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.22 7.22 60.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.19 6.69 64.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.6 6.6 250.0 1
SCN9A/SCN1B
CHEMBL4523670
 IC50 6.29 6.29 510.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.44 5.22 3638.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.36 5.36 4400.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.65 4.65 22345.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN2A/SCN1B IC50 = 47.0 nM 7.33 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... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 250.0 nM 6.6 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
SCN9A/SCN1B IC50 = 510.0 nM 6.29 Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 650.0 nM 6.19 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 3638.0 nM 5.44 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Cytochrome P450 2C9 IC50 = 4400.0 nM 5.36 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 31525968
Sodium channel protein type 1 subunit alpha IC50 = 10000.0 nM 5.0 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 5 subunit alpha IC50 = 22345.0 nM 4.65 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 3
31525968 10.1021/acs.jmedchem.9b01032 Unchecked 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 No relevant target 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 2C9 1

Data from ChEMBL 36 via Core Engine