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Compound Detail

CHEMBL5789636

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C[C@@H](c1ccccc1)N1CCC(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5789636
Phase Preclinical
Structure Type MOL
InChI Key SUOIGKUVNXIDQA-INIZCTEOSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
5.20
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O3S2
MW 478.04
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.73

Activity Summary

IC50 9 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.03 6.8725 93.0 4
Unchecked
CHEMBL612545
 IC50 5.29 5.155 5137.0 4
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.04 5.04 9145.0 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 = 93.0 nM 7.03 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 93.0 nM 7.03 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 93.0 nM 7.03 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 402.0 nM 6.4 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5137.0 nM 5.29 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5578.0 nM 5.25 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 9145.0 nM 5.04 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 9145.0 nM 5.04 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 9145.0 nM 5.04 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -

Data from ChEMBL 36 via Core Engine