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Compound Detail

CHEMBL5982575

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C[C@H]1CCCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5982575
Phase Preclinical
Structure Type MOL
InChI Key PQDZQEUAEYKKAU-AWEZNQCLSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.96
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O2S2
MW 496.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.83

Activity Summary

IC50 9 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.19 6.97 64.0 3
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.19 4.9167 6514.0 3
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.93 4.6967 11806.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 64.0 nM 7.19 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 126.0 nM 6.9 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 153.0 nM 6.82 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 6514.0 nM 5.19 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 9213.0 nM 5.04 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 11806.0 nM 4.93 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 5 subunit alpha IC50 = 23003.0 nM 4.64 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... -
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... -

Data from ChEMBL 36 via Core Engine