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Compound Detail

CHEMBL5972633

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O=S(=O)(Nc1nccs1)c1ccc(OC2CCN(Cc3cccc(C(F)F)c3)CC2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5972633
Phase Preclinical
Structure Type MOL
InChI Key NZDSIPOBKQVWOJ-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
5.58
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClF2N3O3S2
MW 514.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.86

Activity Summary

IC50 14 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.09 6.9267 82.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.14 5.115 7211.0 2
Unchecked
CHEMBL612545
 IC50 5.14 5.125 7211.0 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 = 82.0 nM 7.09 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 82.0 nM 7.09 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 82.0 nM 7.09 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 82.0 nM 7.09 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 253.0 nM 6.6 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 253.0 nM 6.6 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7211.0 nM 5.14 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 7211.0 nM 5.14 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 7211.0 nM 5.14 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 7211.0 nM 5.14 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Unchecked IC50 = 7583.0 nM 5.12 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 7583.0 nM 5.12 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 8123.0 nM 5.09 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 8123.0 nM 5.09 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine