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Compound Detail

CHEMBL5631158

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

Basic Information

ChEMBL ID CHEMBL5631158
Phase Preclinical
Structure Type MOL
InChI Key BDLYHVCHZAARQH-RDJZCZTQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.56
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO4S
MW 345.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 5.64 5.64 2300.0 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 = 2300.0 nM 5.64 Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by aut... 37329714

Literature References

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