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Compound Detail

CHEMBL5785083

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CC(C)(c1ccccc1)N1CCC(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5785083
Phase Preclinical
Structure Type MOL
InChI Key FYMPRGRKRUUHDJ-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.1
MW (Da)
5.38
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClN3O3S2
MW 492.07
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 14 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.04 6.89 92.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.13 5.065 7437.0 2
Unchecked
CHEMBL612545
 IC50 5.13 5.065 7437.0 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 = 92.0 nM 7.04 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 92.0 nM 7.04 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 92.0 nM 7.04 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 92.0 nM 7.04 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 255.0 nM 6.59 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 255.0 nM 6.59 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7444.0 nM 5.13 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 7437.0 nM 5.13 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 7444.0 nM 5.13 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7437.0 nM 5.13 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 9914.0 nM 5.0 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 9914.0 nM 5.0 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 9914.0 nM 5.0 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 9914.0 nM 5.0 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -

Data from ChEMBL 36 via Core Engine