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Compound Detail

CHEMBL3662236

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CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662236
Phase Preclinical
Structure Type MOL
InChI Key IKSUDZQUQOMVKP-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
3.35
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24FNO4S
MW 369.46
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 6 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 9.15 8.368 0.7 5
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 0.7 nM 9.15 Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 1.0 nM 9.0 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 9 subunit alpha IC50 = 15.5 nM 7.81 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 9 subunit alpha IC50 = 22.0 nM 7.66 Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 c... 30499663
Sodium channel protein type 5 subunit alpha IC50 = 670.0 nM 6.17 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -

Literature References

PubMed DOI Target Context # Activities
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 9 subunit alpha 2

Data from ChEMBL 36 via Core Engine