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Compound Detail

CHEMBL5630699

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CC(CCc1ccc(O)cc1)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630699
Phase Preclinical
Structure Type MOL
InChI Key DLKPGOFPPWSGPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.32
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O4S
MW 417.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 4.7 4.7 20000.0 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 = 20000.0 nM 4.7 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 3 subunit alpha 2
37329714 10.1016/j.ejmech.2023.115530 Sodium channel protein type 5 subunit alpha 2
37329714 10.1016/j.ejmech.2023.115530 Unchecked 1

Data from ChEMBL 36 via Core Engine