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Compound Detail

CHEMBL4457973

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C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457973
Phase Preclinical
Structure Type MOL
InChI Key QTEMPVGNCZGUQZ-JTQLQIEISA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.9
MW (Da)
4.30
ALogP
6
HBA
2
HBD
84.0
PSA (Ų)
0.63
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 C16H14ClFN4O2S2
MW 412.90
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.47

Activity Summary

IC50 6 meas. best 7.11
EC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.11 6.76 77.0 2
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.1 7.1 80.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.76 5.42 1718.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.52 5.52 3000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 77.0 nM 7.11 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
SCN8A/SCN1B IC50 = 80.0 nM 7.1 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 387.0 nM 6.41 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 1718.0 nM 5.76 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 3000.0 nM 5.52 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
Sodium channel protein type 1 subunit alpha IC50 = 8394.0 nM 5.08 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
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... -

Literature References

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

Data from ChEMBL 36 via Core Engine