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Compound Detail

CHEMBL3985190

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CS(=O)(=O)Nc1noc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3985190
Phase Preclinical
Structure Type MOL
InChI Key KQLTYXFGPMAWBV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.67
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.74
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 C22H28N2O4S
MW 416.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.0 6.0 1000.0 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 = 1000.0 nM 6.0 Electrophysiological Assay: Sodium currents were measured using the patch clamp ... -

Data from ChEMBL 36 via Core Engine