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Compound Detail

CHEMBL6004228

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Cc1cccc(CN2CCC(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3Cl)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6004228
Phase Preclinical
Structure Type MOL
InChI Key AAGNVJFDRQHTPH-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
4.95
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O3S2
MW 478.04
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.98

Activity Summary

IC50 14 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.09 6.9567 81.0 6
Unchecked
CHEMBL612545
 IC50 5.44 5.2383 3641.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.19 5.155 6398.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 81.0 nM 7.09 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 81.0 nM 7.09 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 81.0 nM 7.09 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 81.0 nM 7.09 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 203.0 nM 6.69 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 203.0 nM 6.69 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 3641.0 nM 5.44 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 3641.0 nM 5.44 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 6398.0 nM 5.19 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 6398.0 nM 5.19 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7534.0 nM 5.12 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 7534.0 nM 5.12 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 7534.0 nM 5.12 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 7534.0 nM 5.12 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -

Data from ChEMBL 36 via Core Engine