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Compound Detail

CHEMBL3662214

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O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)F)CCCCC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662214
Phase Preclinical
Structure Type MOL
InChI Key PDYXKNZLXWUIRA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.98
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F3N2O4S
MW 460.52
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.70

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.4 7.94 4.0 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 = 4.0 nM 8.4 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 9 subunit alpha IC50 = 33.0 nM 7.48 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -

Data from ChEMBL 36 via Core Engine