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Compound Detail

CHEMBL4456742

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COc1cc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456742
Phase Preclinical
Structure Type MOL
InChI Key HIYLXPWANZEJCS-DHZHZOJOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.03
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.46
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 C26H29N3O5
MW 463.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.36

Activity Summary

EC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.24 5.24 5810.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.87 4.87 13430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 5810.0 nM 5.24 Neuroprotective activity against H2O2-induced cell damage in human HBMEC2 cells ... 31541868
SH-SY5Y EC50 = 13430.0 nM 4.87 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y 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