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Compound Detail

CHEMBL4532956

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COc1ccc(OC)c(/C=C/C(=O)NCc2ccc(O)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532956
Phase Preclinical
Structure Type MOL
InChI Key WMYLVDGRUBPITN-WEVVVXLNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.75
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.76
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 C19H21NO5
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

EC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 5.02 5.02 9500.0 1
Unchecked
CHEMBL612545
 EC50 4.98 4.98 10470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 9500.0 nM 5.02 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 10470.0 nM 4.98 Neuroprotective activity against H2O2-induced cell damage in human HBMEC2 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