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Compound Detail

CHEMBL5624805

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O=C(Nc1nccs1)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624805
Phase Preclinical
Structure Type MOL
InChI Key XDPHCIQPFYYIAU-DLBZAZTESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.14
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O2S
MW 363.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.74

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 6.0 5.385 990.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 3 subunit alpha IC50 = 990.0 nM 6.0 Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by aut... 37329714
Sodium channel protein type 3 subunit alpha IC50 = 17000.0 nM 4.77 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 4
37329714 10.1016/j.ejmech.2023.115530 Unchecked 3
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 3 subunit alpha 2
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 9 subunit alpha 2
37329714 10.1016/j.ejmech.2023.115530 HepG2 1

Data from ChEMBL 36 via Core Engine