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Compound Detail

CHEMBL5279943

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CC(C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279943
Phase Preclinical
Structure Type MOL
InChI Key UPBAPIBISLGRMT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
4.23
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30FNO4S
MW 423.55
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.65

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.0 7.775 10.0 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 = 10.0 nM 8.0 Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 28.0 nM 7.55 Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 c... 30499663

Literature References

PubMed DOI Target Context # Activities
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 9 subunit alpha 2

Data from ChEMBL 36 via Core Engine