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Compound Detail

CHEMBL3658016

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CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658016
Phase Preclinical
Structure Type MOL
InChI Key XQOHWHYHWARMBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.73
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.72
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 C21H29FN2O4S
MW 424.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.52 8.52 3.0 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 = 3.0 nM 8.52 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -

Data from ChEMBL 36 via Core Engine