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Compound Detail

CHEMBL5969846

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CN(c1ccc(S(=O)(=O)Nc2cscn2)cc1Cl)[C@H]1CCN(Cc2cccc(C(F)F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5969846
Phase Preclinical
Structure Type MOL
InChI Key JNDLJVZRHHUFHP-KRWDZBQOSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

513.0
MW (Da)
5.25
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClF2N4O2S2
MW 513.04
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.09

Activity Summary

IC50 14 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.31 6.2467 491.0 6
Unchecked
CHEMBL612545
 IC50 5.6 5.455 2523.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.57 5.445 2674.0 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 = 491.0 nM 6.31 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 491.0 nM 6.31 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 491.0 nM 6.31 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 491.0 nM 6.31 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 756.0 nM 6.12 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 756.0 nM 6.12 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 2523.0 nM 5.6 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 2523.0 nM 5.6 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 2674.0 nM 5.57 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 2674.0 nM 5.57 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 4761.0 nM 5.32 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 4761.0 nM 5.32 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 4761.0 nM 5.32 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 4761.0 nM 5.32 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -

Data from ChEMBL 36 via Core Engine