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Compound Detail

CHEMBL5981697

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CN(c1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)[C@H]1CCN(C2(c3ccccc3)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5981697
Phase Preclinical
Structure Type MOL
InChI Key BLSMPPXXTCCKRU-KRWDZBQOSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

507.1
MW (Da)
4.94
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClFN4O2S2
MW 507.06
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.49

Activity Summary

IC50 14 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.36 6.1733 440.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.45 5.435 3518.0 2
Unchecked
CHEMBL612545
 IC50 5.45 5.375 3518.0 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 = 440.0 nM 6.36 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 440.0 nM 6.36 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 440.0 nM 6.36 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 440.0 nM 6.36 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 1577.0 nM 5.8 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 1577.0 nM 5.8 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 3518.0 nM 5.45 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 3518.0 nM 5.45 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 3518.0 nM 5.45 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 3518.0 nM 5.45 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 3769.0 nM 5.42 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 3769.0 nM 5.42 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5811.0 nM 5.24 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5811.0 nM 5.24 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine