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Compound Detail

CHEMBL5930034

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O=S(=O)(Nc1nccs1)c1ccc(N[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5930034
Phase Preclinical
Structure Type MOL
InChI Key SJLWHSFIDHSHQA-MRXNPFEDSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.0
MW (Da)
4.28
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4O2S2
MW 449.00
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.39

Activity Summary

IC50 7 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.86 6.612 138.0 5
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.2 5.2 6336.0 1
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6336.0 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 = 138.0 nM 6.86 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 138.0 nM 6.86 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 138.0 nM 6.86 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 570.0 nM 6.24 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 570.0 nM 6.24 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Sodium channel protein type 1 subunit alpha IC50 = 6336.0 nM 5.2 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 6336.0 nM 5.2 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine