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Compound Detail

CHEMBL4532600

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COc1cc(CNC(=O)/C=C/c2ccccc2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532600
Phase Preclinical
Structure Type MOL
InChI Key KUXBHIXCNDUQTR-VQHVLOKHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.44
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.08

Activity Summary

EC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.13 5.13 7460.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.01 5.01 9760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 7460.0 nM 5.13 Neuroprotective activity against H2O2-induced cell damage in human HBMEC2 cells ... 31541868
SH-SY5Y EC50 = 9760.0 nM 5.01 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868

Literature References

PubMed DOI Target Context # Activities
31541868 10.1016/j.ejmech.2019.111695 SH-SY5Y 1
31541868 10.1016/j.ejmech.2019.111695 Unchecked 1

Data from ChEMBL 36 via Core Engine