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Compound Detail

CHEMBL5082131

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CC(C)(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082131
Phase Preclinical
Structure Type MOL
InChI Key KWAURGCHFYCYPQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

557.5
MW (Da)
5.73
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.45
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31Cl2FN2O4S
MW 557.52
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 9.1 8.34 0.8 2
Unchecked
CHEMBL612545
 IC50 8.77 8.27 1.7 4
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.8 7.8 15.8 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.41 5.41 3900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.8 mL.min-1.kg-1 Homo sapiens
CL 6.2 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 = 0.8 nM 9.1 Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... 33682420
Unchecked IC50 = 1.7 nM 8.77 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 1.7 nM 8.77 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 16.0 nM 7.8 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Sodium channel protein type 9 subunit alpha IC50 = 15.8 nM 7.8 Electrophysiological Assay (EP) (In vitro Assay): Patch voltage clamp electrophy... -
Unchecked IC50 = 18.2 nM 7.74 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Sodium channel protein type 7 subunit alpha IC50 = 26.0 nM 7.58 Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... 33682420
Sodium channel protein type 5 subunit alpha IC50 = 3900.0 nM 5.41 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