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Compound Detail

CHEMBL5979760

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O=S(=O)(Nc1ncns1)c1ccc(NC2CCN(Cc3ccccc3)C2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5979760
Phase Preclinical
Structure Type MOL
InChI Key RGZJDZOTNRSBIE-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
3.68
ALogP
7
HBA
2
HBD
87.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN5O2S2
MW 449.99
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.14

Activity Summary

IC50 8 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.79 6.7367 164.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 4.82 4.82 15014.0 1
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15014.0 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 = 164.0 nM 6.79 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 164.0 nM 6.79 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 164.0 nM 6.79 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 164.0 nM 6.79 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 235.0 nM 6.63 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 235.0 nM 6.63 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 15014.0 nM 4.82 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 15014.0 nM 4.82 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine