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Compound Detail

CHEMBL5630398

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Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5630398
Phase Preclinical
Structure Type MOL
InChI Key JKIAYOKFLYVMAE-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
4.85
ALogP
4
HBA
2
HBD
79.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2N2O3S
MW 435.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 4.92 4.92 12000.0 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 = 12000.0 nM 4.92 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

Data from ChEMBL 36 via Core Engine