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Compound Detail

CHEMBL5270366

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Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270366
Phase Preclinical
Structure Type MOL
InChI Key WRSMYUAIFIUQIQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.65
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F3N2O3S
MW 396.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.47 7.47 34.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 6.17 6.17 680.0 1
Sodium channel protein type 1 subunit alpha/beta-1/beta-2
CHEMBL4630760
 IC50 4.7 4.7 20000.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.57 4.57 27000.0 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/beta-1/beta-2 IC50 = 34.0 nM 7.47 Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 680.0 nM 6.17 Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 1 subunit alpha/beta-1/beta-2 IC50 = 20000.0 nM 4.7 Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 27000.0 nM 4.57 Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847

Literature References

PubMed DOI Target Context # Activities
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
37312847 10.1021/acsmedchemlett.3c00079 No relevant target 2
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 1 subunit alpha/beta-1/beta-2 1
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 5 subunit alpha/beta-1/beta-2 1
37312847 10.1021/acsmedchemlett.3c00079 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37312847 10.1021/acsmedchemlett.3c00079 ADMET 1

Data from ChEMBL 36 via Core Engine