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Compound Detail

CHEMBL5825609

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C[C@H](c1cc(Cl)ccc1F)N1CCC(Oc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5825609
Phase Preclinical
Structure Type MOL
InChI Key XNMIMMFMQQTEOA-CQSZACIVSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
5.99
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22Cl2FN3O3S2
MW 530.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

IC50 14 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.42 6.27 377.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.37 5.31 4248.0 2
Unchecked
CHEMBL612545
 IC50 5.37 5.2933 4248.0 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 = 377.0 nM 6.42 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 377.0 nM 6.42 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 377.0 nM 6.42 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 377.0 nM 6.42 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 1071.0 nM 5.97 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 1071.0 nM 5.97 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 4248.0 nM 5.37 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 4248.0 nM 5.37 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 4248.0 nM 5.37 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 4248.0 nM 5.37 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 5624.0 nM 5.25 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5624.0 nM 5.25 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 6383.0 nM 5.2 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 6383.0 nM 5.2 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine