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Compound Detail

CHEMBL3945969

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COc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945969
Phase Preclinical
Structure Type MOL
InChI Key HXQNEKJQBGXFAG-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

543.9
MW (Da)
5.39
ALogP
7
HBA
1
HBD
103.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16ClF2N3O5S
MW 543.94
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.54

Activity Summary

IC50 15 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 8.49 7.45 3.2 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.49 7.485 3.2 6
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.78 7.3625 16.8 4
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.89 5.89 1300.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.66 5.66 2200.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0017 - Mus musculus
Fu 0.014 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 7 subunit alpha IC50 = 3.2 nM 8.49 Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 3.2 nM 8.49 Inhibition of human Nav1.7 by 5-Hz use-dependent voltage protocol based automate... 36092147
Sodium channel protein type 9 subunit alpha IC50 = 7.0 nM 8.15 Nav1.7 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 wer... -
Sodium channel protein type 9 subunit alpha IC50 = 8.5 nM 8.07 Inhibition of human Nav1.7 at voltage yielding 20 to 50% channel inactivation by... 36092147
Sodium channel protein type 9 subunit alpha IC50 = 8.5 nM 8.07 Inhibition of human Nav 1.7 channel expressed in HEK293 cells at -10 mV holding ... 29223590
Sodium channel protein type 9 subunit alpha IC50 = 16.8 nM 7.78 Inhibition of mouse Nav1.7 by 5-Hz use-dependent voltage protocol based automate... 36092147
Sodium channel protein type 9 subunit alpha IC50 = 17.0 nM 7.77 Inhibition of mouse Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 18.6 nM 7.73 Inhibition of mouse Nav1.7 at voltage yielding 20 to 50% channel inactivation by... 36092147
Sodium channel protein type 7 subunit alpha IC50 = 390.0 nM 6.41 Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 680.0 nM 6.17 Inhibition of mouse Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 816.0 nM 6.09 Nav1.7 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 wer... -
Sodium channel protein type 9 subunit alpha IC50 = 907.0 nM 6.04 Inhibition of human Nav 1.7 channel expressed in HEK293 cells at -10 mV holding ... 29223590
Sodium channel protein type 8 subunit alpha IC50 = 1300.0 nM 5.89 Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 2 subunit alpha IC50 = 2200.0 nM 5.66 Inhibition of human Nav1.2 expressed in HEK293 cells by electrophysiology assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 8600.0 nM 5.07 Inhibition of rat Nav1.7 expressed in HEK293 cells by electrophysiology assay 31012583

Literature References

PubMed DOI Target Context # Activities
31012583 10.1021/acs.jmedchem.8b01906 Unchecked 17
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 9 subunit alpha 4
36092147 10.1039/d2md00081d Sodium channel protein type 9 subunit alpha 4
31012583 10.1021/acs.jmedchem.8b01906 ADMET 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 1 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 2 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 7 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 8 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 5 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 4 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 3 subunit alpha 2
29223590 10.1016/j.bmcl.2017.11.050 Sodium channel protein type 9 subunit alpha 2
36092147 10.1039/d2md00081d ADMET 1
36092147 10.1039/d2md00081d Sodium channel protein type 1 subunit alpha 1
36092147 10.1039/d2md00081d Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine