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Compound Detail

CHEMBL4437828

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COc1cc(CNC(=O)/C=C/c2cc(OC)c(OC)cc2OC)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437828
Phase Preclinical
Structure Type MOL
InChI Key FKSNICXLSIXVCD-SOFGYWHQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
2.76
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO6
MW 373.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.04

Activity Summary

EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 5.62 5.62 2410.0 1
Unchecked
CHEMBL612545
 EC50 5.49 5.49 3260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 2410.0 nM 5.62 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 3260.0 nM 5.49 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 Unchecked 21
31541868 10.1016/j.ejmech.2019.111695 SH-SY5Y 21
31541868 10.1016/j.ejmech.2019.111695 Chorioallantoic membrane 2
31541868 10.1016/j.ejmech.2019.111695 Gallus gallus 1

Data from ChEMBL 36 via Core Engine