Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3662226

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662226
Phase Preclinical
Structure Type MOL
InChI Key KSBYUWHBUZLDDL-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
4.49
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29FN2O4S
MW 508.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.85

Activity Summary

IC50 6 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 8.26 7.95 5.5 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.96 7.905 11.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.96 5.775 1100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 6.7 mL.min-1.kg-1 Homo sapiens
CL 15.0 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 7 subunit alpha IC50 = 5.5 nM 8.26 Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... 33682420
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 9 subunit alpha IC50 = 14.0 nM 7.85 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 7 subunit alpha IC50 = 23.0 nM 7.64 Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... 33682420
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
Sodium channel protein type 5 subunit alpha IC50 = 2540.0 nM 5.59 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -

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