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Compound Detail

CHEMBL5276801

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Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276801
Phase Preclinical
Structure Type MOL
InChI Key QWQYAJITVTYYED-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.79
ALogP
4
HBA
1
HBD
68.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F4N2O3S
MW 414.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 7.8 7.8 16.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.72 7.72 19.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.004 - 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 = 16.0 nM 7.8 Inhibition of mouse 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 = 19.0 nM 7.72 Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 14000.0 nM 4.85 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 Unchecked 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
37312847 10.1021/acsmedchemlett.3c00079 Mus musculus 1

Data from ChEMBL 36 via Core Engine