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Compound Detail

CHEMBL204374

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COc1cc(/C=C/C(=O)NCc2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204374
Phase Preclinical
Structure Type MOL
InChI Key RJCXJPCBPIHWJJ-VMPITWQZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.44
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.01

Activity Summary

EC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.2 5.2 6340.0 1
SH-SY5Y
CHEMBL614910
 EC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6340.0 nM 5.2 Neuroprotective activity against H2O2-induced cell damage in human HBMEC2 cells ... 31541868
SH-SY5Y EC50 = 9300.0 nM 5.03 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868

Literature References

PubMed DOI Target Context # Activities
16442796 10.1016/j.bmcl.2006.01.022 Tyrosinase 1
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