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Compound Detail

CHEMBL3657932

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O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3657932
Phase Preclinical
Structure Type MOL
InChI Key VENWKQHIOIEAII-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
4.52
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.67
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 C24H30FNO4S
MW 447.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 9.0 8.9 1.0 3
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 8.96 8.405 1.1 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 7.58 7.08 26.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Homo sapiens
CL 16.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 1.0 nM 9.0 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 7 subunit alpha IC50 = 1.1 nM 8.96 Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... 33682420
Sodium channel protein type 9 subunit alpha IC50 = 1.4 nM 8.85 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 9 subunit alpha IC50 = 1.4 nM 8.85 Electrophysiological Assay (In Vitro Assay): The following patch voltage clamp e... -
Sodium channel protein type 7 subunit alpha IC50 = 14.0 nM 7.85 Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... 33682420
Sodium channel protein type 5 subunit alpha IC50 = 26.0 nM 7.58 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 5 subunit alpha IC50 = 260.0 nM 6.58 Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in prese... 33682420

Literature References

PubMed DOI Target Context # Activities
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 7 subunit alpha 3
33682420 10.1021/acs.jmedchem.1c00049 ADMET 2
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 5 subunit alpha 1
33682420 10.1021/acs.jmedchem.1c00049 No relevant target 1
33682420 10.1021/acs.jmedchem.1c00049 Unchecked 1

Data from ChEMBL 36 via Core Engine