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Compound Detail

CHEMBL4438130

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COc1cc(CNC(=O)/C=C/c2ccc(OCc3nc(C)c(C)nc3C)cc2)ccc1OCc1nc(C)c(C)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438130
Phase Preclinical
Structure Type MOL
InChI Key AFJVKROPWRTIRC-RVDMUPIBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
5.61
ALogP
8
HBA
1
HBD
108.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H37N5O4
MW 567.69
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.55

Activity Summary

EC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 5.11 5.11 7770.0 1
Unchecked
CHEMBL612545
 EC50 4.67 4.67 21420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 7770.0 nM 5.11 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 21420.0 nM 4.67 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