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Compound Detail

CHEMBL3662217

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CC1(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CCC(C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662217
Phase Preclinical
Structure Type MOL
InChI Key VBXBTMQTEDBXRO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.53
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.65
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 C20H25F4NO4S
MW 451.48
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.42

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 7.815 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 = 59.0 nM 7.23 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -

Data from ChEMBL 36 via Core Engine