Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4460514

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(C(=O)/C=C/C(=O)c1ccc(C)cc1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460514
Phase Preclinical
Structure Type MOL
InChI Key WSLBLIIKNTWBOH-VHEBQXMUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.47
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N2O3
MW 460.62
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 4.09 4.09 81630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thioredoxin reductase 1, cytoplasmic IC50 = 81630.0 nM 4.09 Inhibition of TrxR in human SH-SY5Y cells using DTNB as substrate preincubated f... 31400708

Literature References

PubMed DOI Target Context # Activities
31400708 10.1016/j.ejmech.2019.111580 Thioredoxin reductase 1, cytoplasmic 3

Data from ChEMBL 36 via Core Engine