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Compound Detail

CHEMBL5868649

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CN(c1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)[C@H]1CCN(Cc2cccc(Cl)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5868649
Phase Preclinical
Structure Type MOL
InChI Key WCURWKBDZLIGDL-KRWDZBQOSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
4.96
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl2N4O2S2
MW 497.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.44

Activity Summary

IC50 14 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.16 6.8933 70.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.47 5.45 3413.0 2
Unchecked
CHEMBL612545
 IC50 5.47 5.36 3413.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 437.0 nM 6.36 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 437.0 nM 6.36 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 3413.0 nM 5.47 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 3413.0 nM 5.47 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 3413.0 nM 5.47 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 3413.0 nM 5.47 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 3732.0 nM 5.43 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 3732.0 nM 5.43 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 6901.0 nM 5.16 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 6901.0 nM 5.16 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine