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Compound Detail

CHEMBL6016377

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CN(c1ccc(S(=O)(=O)Nc2ncns2)cc1Cl)[C@H]1CCN(Cc2cc(Cl)ccc2F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6016377
Phase Preclinical
Structure Type MOL
InChI Key JTHNOORELHWKTH-HNNXBMFYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
4.50
ALogP
7
HBA
1
HBD
78.4
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 C20H20Cl2FN5O2S2
MW 516.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.35

Activity Summary

IC50 10 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.39 7.2367 41.0 6
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.29 5.29 5109.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.17 5109.0 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 = 41.0 nM 7.39 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 41.0 nM 7.39 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay: The following patch voltage clamp electrophysiology ... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 70.0 nM 7.16 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 5109.0 nM 5.29 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5109.0 nM 5.29 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 7791.0 nM 5.11 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 7791.0 nM 5.11 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine