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Compound Detail

CHEMBL3113261

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CNc1nc(-c2cccc(NC(=O)c3ccco3)c2)cn1C(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113261
Phase Preclinical
Structure Type MOL
InChI Key LVVGMLWVACRKAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
4.22
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O4
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 26000.0 nM 4.58 Modulation of human Nav1.7 in open-inactivated state assessed as inhibition of i... 24440379

Literature References

PubMed DOI Target Context # Activities
24440379 10.1016/j.ejmech.2013.12.034 Sodium channel protein type 9 subunit alpha 2
24440379 10.1016/j.ejmech.2013.12.034 Sodium channel protein type 5 subunit alpha 2
24440379 10.1016/j.ejmech.2013.12.034 Sodium channel protein type 4 subunit alpha 2
24440379 10.1016/j.ejmech.2013.12.034 Sodium channel protein type 3 subunit alpha 2
- 10.1039/C4MD00286E HepG2 1

Data from ChEMBL 36 via Core Engine