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Compound Detail

CHEMBL5759907

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O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCN(Cc3ccccc3)C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5759907
Phase Preclinical
Structure Type MOL
InChI Key PJBRISXDJULDNF-HNNXBMFYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.0
MW (Da)
4.42
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClFN4O2S2
MW 466.99
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.39

Activity Summary

IC50 14 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.41 6.3167 393.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.22 5.18 5959.0 2
Unchecked
CHEMBL612545
 IC50 5.22 5.0533 5959.0 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 = 393.0 nM 6.41 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 393.0 nM 6.41 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 393.0 nM 6.41 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 393.0 nM 6.41 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 744.0 nM 6.13 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 744.0 nM 6.13 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 5959.0 nM 5.22 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5959.0 nM 5.22 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7276.0 nM 5.14 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 7276.0 nM 5.14 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Unchecked IC50 = 7276.0 nM 5.14 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 7276.0 nM 5.14 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Unchecked IC50 = 14288.0 nM 4.84 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 14288.0 nM 4.84 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine