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Compound Detail

CHEMBL5983501

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C[C@@]1(Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)CCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5983501
Phase Preclinical
Structure Type MOL
InChI Key IQAQMUYQSMWZFI-OAQYLSRUSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
4.67
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN4O2S2
MW 463.03
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.66

Activity Summary

IC50 10 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.41 5.3233 3895.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.26 5.26 5451.0 1
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5451.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 3895.0 nM 5.41 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 3895.0 nM 5.41 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 5310.0 nM 5.28 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 5310.0 nM 5.28 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 5310.0 nM 5.28 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 5310.0 nM 5.28 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Unchecked IC50 = 5551.0 nM 5.26 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 5451.0 nM 5.26 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5551.0 nM 5.26 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5451.0 nM 5.26 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine