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Compound Detail

CHEMBL5624797

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O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(Br)c(Br)n1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624797
Phase Preclinical
Structure Type MOL
InChI Key QWJAMOWQBXGZJT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

596.3
MW (Da)
5.57
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Br2N4O3S2
MW 596.33
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 6.48 5.525 330.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.46 5.46 3500.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 3 subunit alpha IC50 = 330.0 nM 6.48 Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by aut... 37329714
Sodium channel protein type 5 subunit alpha IC50 = 3500.0 nM 5.46 Inhibition of human Nav1.5 expressed in CHO cells under inactivated state by aut... 37329714
Sodium channel protein type 9 subunit alpha IC50 = 7100.0 nM 5.15 Inhibition of human Nav1.7 expressed in CHO cells under inactivated state by aut... 37329714
Sodium channel protein type 3 subunit alpha IC50 = 27000.0 nM 4.57 Inhibition of human Nav1.3 expressed in CHO cells under resting state by automat... 37329714

Literature References

PubMed DOI Target Context # Activities
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 5 subunit alpha 5
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 3 subunit alpha 3
37329714 10.1016/j.ejmech.2023.115530 Unchecked 3
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 9 subunit alpha 3
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 1 subunit alpha 1
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 2 subunit alpha 1
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 4 subunit alpha 1
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 8 subunit alpha 1
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 10 subunit alpha 1
37329714 10.1016/j.ejmech.2023.115530 HepG2 1

Data from ChEMBL 36 via Core Engine