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

CHEMBL4793596

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
COc1cc2c(cc1O)CCC(C)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793596
Phase Preclinical
Structure Type MOL
InChI Key DAPLUWIAAFGDJJ-CISYCMJJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.69
ALogP
5
HBA
3
HBD
105.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO6
MW 399.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.83 4.83 14900.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.35 4.35 44500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 14900.0 nM 4.83 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 27541262
SH-SY5Y IC50 = 44500.0 nM 4.35 Antioxidant activity in human SH-SY5Y cells assessed as inhibition of H2O2-induc... 27541262

Literature References

PubMed DOI Target Context # Activities
27541262 10.1016/j.ejmech.2016.08.007 SH-SY5Y 19
27541262 10.1016/j.ejmech.2016.08.007 ADMET 3
27541262 10.1016/j.ejmech.2016.08.007 No relevant target 1

Data from ChEMBL 36 via Core Engine