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Compound Detail

CHEMBL4552363

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CCC(c1ccccc1)N(C)c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552363
Phase Preclinical
Structure Type MOL
InChI Key ORTXFBYCNLCMDW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.0
MW (Da)
5.18
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN3O2S2
MW 421.98
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.95

Activity Summary

IC50 7 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.01 5.715 969.0 2
SCN8A/SCN1B
CHEMBL4523671
 IC50 5.85 5.85 1410.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.85 5.68 1411.0 2
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.7 5.545 2012.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 5 subunit alpha IC50 = 969.0 nM 6.01 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
SCN8A/SCN1B IC50 = 1410.0 nM 5.85 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 1411.0 nM 5.85 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 1 subunit alpha IC50 = 2012.0 nM 5.7 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 3062.0 nM 5.51 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 3822.0 nM 5.42 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 1 subunit alpha IC50 = 4046.0 nM 5.39 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 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