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Compound Detail

CHEMBL3662170

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O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCC3(CCC3)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662170
Phase Preclinical
Structure Type MOL
InChI Key KYVSVCUQRCLMRO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.12
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.68
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 C23H31FN2O4S
MW 450.58
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.71

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 7.46 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 = 300.0 nM 6.52 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -

Data from ChEMBL 36 via Core Engine