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Compound Detail

CHEMBL4294322

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CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294322
Phase Preclinical
Structure Type MOL
InChI Key PMZAJXSRPAMGQD-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
4.01
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN3O4S
MW 449.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.42 6.9625 38.0 4
Unchecked
CHEMBL612545
 IC50 7.42 6.335 38.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.25 5.245 5673.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 38.0 nM 7.42 Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ... 29541350
Unchecked IC50 = 38.0 nM 7.42 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 154.0 nM 6.81 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 154.0 nM 6.81 Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 154.0 nM 6.81 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 5673.0 nM 5.25 Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin... 29541350
Unchecked IC50 = 5673.0 nM 5.25 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 5700.0 nM 5.24 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602

Literature References

PubMed DOI Target Context # Activities
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 9 subunit alpha 2
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 5 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine