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Compound Detail

CHEMBL5775615

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O=S(=O)(Nc1cscn1)c1c(F)cc(OC2CCN(Cc3ccccc3)CC2)c(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5775615
Phase Preclinical
Structure Type MOL
InChI Key FSULQKCLZSDQAU-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.0
MW (Da)
4.92
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClF2N3O3S2
MW 499.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 14 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.47 6.8613 34.0 8
Unchecked
CHEMBL612545
 IC50 4.75 4.676 17562.0 5
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 4.56 4.56 27643.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 34.0 nM 7.47 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 99.0 nM 7.0 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 151.0 nM 6.82 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 151.0 nM 6.82 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 151.0 nM 6.82 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 151.0 nM 6.82 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 268.0 nM 6.57 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 268.0 nM 6.57 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 17562.0 nM 4.75 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 17562.0 nM 4.75 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 20582.0 nM 4.69 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 23200.0 nM 4.63 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 27643.0 nM 4.56 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 27643.0 nM 4.56 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine