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Compound Detail

CHEMBL4580996

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C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580996
Phase Preclinical
Structure Type MOL
InChI Key KLWKJFRXLGLTIH-VIFPVBQESA-N
8
Targets
14
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
5.19
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClF3N3O2S2
MW 447.89
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.20

Activity Summary

IC50 13 meas. best 7.89
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN2A/SCN1B
CHEMBL4523672
 IC50 7.89 7.89 13.0 1
SCN8A/SCN1B
CHEMBL4523671
 IC50 6.92 6.92 119.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.92 6.5333 119.0 3
SCN9A/SCN1B
CHEMBL4523670
 IC50 6.59 6.59 258.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.4 6.4 400.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.52 5.52 3000.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.29 4.9367 5115.0 3
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.12 4.78 7682.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 46.0 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 = 13.0 nM 7.89 Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B... 31525968
SCN8A/SCN1B IC50 = 119.0 nM 6.92 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 119.0 nM 6.92 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
SCN9A/SCN1B IC50 = 258.0 nM 6.59 Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B... 31525968
Nuclear receptor subfamily 1 group I member 2 EC50 = 400.0 nM 6.4 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 401.0 nM 6.4 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 524.0 nM 6.28 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Cytochrome P450 2C9 IC50 = 3000.0 nM 5.52 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 31525968
Sodium channel protein type 1 subunit alpha IC50 = 5115.0 nM 5.29 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 7682.0 nM 5.12 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
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 = 20000.0 nM 4.7 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
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... -
Sodium channel protein type 1 subunit alpha IC50 = 30000.0 nM 4.52 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