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Compound Detail

CHEMBL5775453

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CN(c1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)[C@H]1CCN(Cc2cccc(C(F)F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5775453
Phase Preclinical
Structure Type MOL
InChI Key AFTCRFPZFHGUPA-INIZCTEOSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

531.0
MW (Da)
5.38
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClF3N4O2S2
MW 531.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -2.11

Activity Summary

IC50 10 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.48 6.3567 330.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.45 5.45 3567.0 1
Unchecked
CHEMBL612545
 IC50 5.45 5.1767 3567.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 330.0 nM 6.48 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 330.0 nM 6.48 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 330.0 nM 6.48 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 330.0 nM 6.48 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 774.0 nM 6.11 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 774.0 nM 6.11 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 3567.0 nM 5.45 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 3567.0 nM 5.45 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 9021.0 nM 5.04 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 9021.0 nM 5.04 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine