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Compound Detail

CHEMBL4468899

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C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468899
Phase Preclinical
Structure Type MOL
InChI Key KBLIOLOEZADQDG-NSHDSACASA-N
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.91
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.60
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 C17H15ClFN3O2S2
MW 411.91
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.28

Activity Summary

IC50 7 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.7 7.7 20.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.62 7.045 24.0 2
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.0 5.79 994.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.0 5.0 9892.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 108.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN8A/SCN1B IC50 = 20.0 nM 7.7 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 24.0 nM 7.62 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 341.0 nM 6.47 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 994.0 nM 6.0 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 1 subunit alpha IC50 = 2645.0 nM 5.58 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 9892.0 nM 5.0 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 10000.0 nM 5.0 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 3
31525968 10.1021/acs.jmedchem.9b01032 SCN8A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 Unchecked 1
31525968 10.1021/acs.jmedchem.9b01032 No relevant target 1

Data from ChEMBL 36 via Core Engine