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Compound Detail

CHEMBL4451794

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COc1cc(CNC(=O)/C=C/c2ccc(O)cc2)ccc1OCc1nc(C)c(C)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451794
Phase Preclinical
Structure Type MOL
InChI Key JTJMXIQIKHGKED-XYOKQWHBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
4.02
ALogP
6
HBA
2
HBD
93.6
PSA (Ų)
0.52
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 C25H27N3O4
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.45

Activity Summary

EC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 5.43 5.43 3740.0 1
Unchecked
CHEMBL612545
 EC50 5.21 5.21 6230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 3740.0 nM 5.43 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 6230.0 nM 5.21 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