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Compound Detail

CHEMBL5964606

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CN(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)[C@H]1CCN(Cc2cccc(C(F)F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5964606
Phase Preclinical
Structure Type MOL
InChI Key AXCVPKDBHJWUJZ-INIZCTEOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.0
MW (Da)
4.64
ALogP
7
HBA
1
HBD
78.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClF2N5O2S2
MW 514.02
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.00

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.89 7.6567 13.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 4.56 4.56 27674.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27674.0 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 = 13.0 nM 7.89 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 13.0 nM 7.89 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 29.0 nM 7.54 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 29.0 nM 7.54 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 29.0 nM 7.54 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 29.0 nM 7.54 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 27674.0 nM 4.56 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 27674.0 nM 4.56 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine