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Compound Detail

CHEMBL5797221

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C[C@H]1CN(Cc2ccccc2F)CC[C@H]1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5797221
Phase Preclinical
Structure Type MOL
InChI Key OSDHPDPYMSJEJW-MGPUTAFESA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
5.03
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClFN3O3S2
MW 496.03
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 9 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.93 5.91 1161.0 3
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.33 5.33 4661.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.254 4661.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 1161.0 nM 5.93 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 1268.0 nM 5.9 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 1268.0 nM 5.9 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 4661.0 nM 5.33 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 4661.0 nM 5.33 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5155.0 nM 5.29 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5155.0 nM 5.29 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5077.0 nM 5.29 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 8557.0 nM 5.07 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine