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Compound Detail

CHEMBL3662077

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CC1(COc2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc2C2CC2)CCC(F)(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3662077
Phase Preclinical
Structure Type MOL
InChI Key XUCXIMYTIQZZHZ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
12
PK Parameters
14
Publications
0
Known Names

Molecular Properties

445.5
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 C21H26F3NO4S
MW 445.50
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.33

Activity Summary

IC50 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.6 8.6 2.5 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.52 8.185 3.0 4
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 8.22 8.22 6.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 8.05 8.05 9.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 7.32 7.32 48.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.31 7.31 49.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.58 6.58 260.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 155925.0 ng.hr.mL-1 Mus musculus
AUC 71280.0 ng.hr.mL-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Mus musculus
CL 0.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 69000.0 nM Mus musculus
Cmax 25000.0 nM Rattus norvegicus
F 49.0 % Mus musculus
F 66.0 % Rattus norvegicus
T1/2 2.1 hr Mus musculus
T1/2 15.6 hr Mus musculus
T1/2 9.0 hr Rattus norvegicus
T1/2 16.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 2.5 nM 8.6 Inhibition of mouse Nav1.7 at -60 mV holding potential by PatchXpress automated ... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 3.0 nM 8.52 Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 4.0 nM 8.4 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 2 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of human Nav1.2 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 9.0 nM 8.05 Inhibition of rat Nav1.7 at -60 mV holding potential by PatchXpress automated vo... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 10.0 nM 8.0 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 9 subunit alpha IC50 = 15.0 nM 7.82 Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 c... 30499663
Sodium channel protein type 1 subunit alpha IC50 = 48.0 nM 7.32 Inhibition of human Nav1.1 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 8 subunit alpha IC50 = 49.0 nM 7.31 Inhibition of human Nav1.6 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 5 subunit alpha IC50 = 260.0 nM 6.58 Inhibition of human Nav1.5 alpha subunit expressed in HEK293 cells co-expressing... 30499663

Literature References

PubMed DOI Target Context # Activities
30499663 10.1021/acs.jmedchem.8b01621 ADMET 23
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 9 subunit alpha 4
30499663 10.1021/acs.jmedchem.8b01621 Mus musculus 3
30499663 10.1021/acs.jmedchem.8b01621 No relevant target 2
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 10 subunit alpha 2
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 3A4 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 1A2 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2C19 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2C9 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2D6 1
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 5 subunit alpha 1
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 2 subunit alpha 1
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 1 subunit alpha 1
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 8 subunit alpha 1

Data from ChEMBL 36 via Core Engine