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Compound Detail

CHEMBL3113257

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CC(C)(C)OC(=O)n1cc(-c2ccc(NC(=O)[C@H]3CCCN3)cc2)nc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3113257
Phase Preclinical
Structure Type MOL
InChI Key WQPNBTUHZVKISV-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.61
ALogP
7
HBA
3
HBD
111.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N5O3
MW 371.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 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 5 subunit alpha IC50 = 20000.0 nM 4.7 Modulation of human Nav1.5 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

Data from ChEMBL 36 via Core Engine