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Compound Detail

CHEMBL4444707

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CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444707
Phase Preclinical
Structure Type MOL
InChI Key KYBPOTYVFWNSGS-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

563.0
MW (Da)
5.36
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.44
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 C25H27ClF4N2O4S
MW 563.01
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

Kd 9 meas. best 8.68
IC50 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 Kd 8.68 8.68 2.1 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 8.49 8.49 3.2 1
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 Kd 8.46 8.46 3.5 1
Unchecked
CHEMBL612545
 IC50 8.43 8.43 3.7 2
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 Kd 7.55 7.55 28.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 Kd 7.19 7.19 64.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 Kd 6.85 6.85 140.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 Kd 6.75 6.75 180.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.72 6.72 192.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.72 6.72 192.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 Kd 6.68 6.68 210.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 Kd 6.43 6.43 370.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 6.01 6.01 970.0 1
Sodium channel protein type 10 subunit alpha
CHEMBL5158
 Kd 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.002 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha Kd = 2.1 nM 8.68 Binding affinity to mouse Nav1.7 by radioligand binding assay 31012583
Sodium channel protein type 5 subunit alpha IC50 = 3.2 nM 8.49 Inhibition of human Nav1.5 at -60 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 7 subunit alpha Kd = 3.5 nM 8.46 Binding affinity to human recombinant Nav1.7 by radioligand binding assay 31012583
Unchecked IC50 = 3.7 nM 8.43 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 3.7 nM 8.43 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Sodium channel protein type 4 subunit alpha Kd = 28.0 nM 7.55 Binding affinity to human recombinant Nav1.4 by radioligand binding assay 31012583
Sodium channel protein type 2 subunit alpha Kd = 64.0 nM 7.19 Binding affinity to human recombinant Nav1.2 by radioligand binding assay 31012583
Sodium channel protein type 1 subunit alpha Kd = 140.0 nM 6.85 Binding affinity to human recombinant Nav1.1 by radioligand binding assay 31012583
Sodium channel protein type 3 subunit alpha Kd = 180.0 nM 6.75 Binding affinity to human recombinant Nav1.3 by radioligand binding assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 192.0 nM 6.72 Inhibition of human Nav1.7 at -60 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 1 subunit alpha IC50 = 192.0 nM 6.72 Inhibition of human Nav1.1 at -45 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 8 subunit alpha Kd = 210.0 nM 6.68 Binding affinity to human recombinant Nav1.6 by radioligand binding assay 31012583
Sodium channel protein type 5 subunit alpha Kd = 370.0 nM 6.43 Binding affinity to human recombinant Nav1.5 by radioligand binding assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 970.0 nM 6.01 In vivo inhibition of Nav1.7 in IEM mouse model of aconitine-induced pain 36092147
Sodium channel protein type 10 subunit alpha Kd = 13000.0 nM 4.89 Binding affinity to mouse Nav1.8 TTX-resistant current by radioligand binding as... 31012583

Literature References

PubMed DOI Target Context # Activities
31012583 10.1021/acs.jmedchem.8b01906 Unchecked 13
31012583 10.1021/acs.jmedchem.8b01906 ADMET 4
36092147 10.1039/d2md00081d Sodium channel protein type 9 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 7 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 9 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 1 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 2 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 3 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 4 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 5 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 8 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 10 subunit alpha 1
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