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Compound Detail

CHEMBL3657851

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CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3657851
Phase Preclinical
Structure Type MOL
InChI Key FQHDBBOTIYOYLF-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.99
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.75
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 C22H28FNO4S
MW 421.53
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.51

Activity Summary

IC50 9 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 9.52 9.156 0.3 5
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 8.8 8.2 1.6 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.8 6.38 159.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.kg-1 Homo sapiens
CL 17.0 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 = 0.3 nM 9.52 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 9 subunit alpha IC50 = 0.3 nM 9.52 Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 0.3 nM 9.52 Electrophysiological Assay (In Vitro Assay): The following patch voltage clamp e... -
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 = 1.6 nM 8.8 Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... 33682420
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 c... 30499663
Sodium channel protein type 7 subunit alpha IC50 = 25.0 nM 7.6 Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... 33682420
Sodium channel protein type 5 subunit alpha IC50 = 159.0 nM 6.8 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 5 subunit alpha IC50 = 1100.0 nM 5.96 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
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 9 subunit alpha 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