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Compound Detail

CHEMBL6007521

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Cc1cccc(CN2CC[C@@H](Oc3ccc(S(=O)(=O)Nc4nccs4)cc3Cl)[C@@H](C)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6007521
Phase Preclinical
Structure Type MOL
InChI Key OWBNMAYPQVINOE-LAUBAEHRSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.1
MW (Da)
5.20
ALogP
6
HBA
1
HBD
71.5
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 C23H26ClN3O3S2
MW 492.07
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.70

Activity Summary

IC50 9 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.06 5.86 874.0 3
Unchecked
CHEMBL612545
 IC50 5.29 5.204 5100.0 5
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.21 5.21 6244.0 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 = 874.0 nM 6.06 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 1748.0 nM 5.76 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 1748.0 nM 5.76 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5100.0 nM 5.29 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5919.0 nM 5.23 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5919.0 nM 5.23 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 6244.0 nM 5.21 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 6244.0 nM 5.21 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 8745.0 nM 5.06 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine