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Compound Detail

CHEMBL4448321

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COc1ccccc1/C=C/C(=O)NCc1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448321
Phase Preclinical
Structure Type MOL
InChI Key SQCPGGFXXQGMOI-ACCUITESSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.33
ALogP
6
HBA
1
HBD
82.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O4
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

EC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 5.15 5.15 7150.0 1
Unchecked
CHEMBL612545
 EC50 4.92 4.92 12020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 7150.0 nM 5.15 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 12020.0 nM 4.92 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