Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4555598

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)ccc1OCc1nc(C)c(C)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555598
Phase Preclinical
Structure Type MOL
InChI Key PFKSKJVDZRLOGO-SDNWHVSQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

597.7
MW (Da)
5.62
ALogP
9
HBA
1
HBD
117.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H39N5O5
MW 597.72
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.43

Activity Summary

EC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 4.96 4.96 11060.0 1
Unchecked
CHEMBL612545
 EC50 4.84 4.84 14510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 11060.0 nM 4.96 Neuroprotective activity against H2O2-induced cell damage in human SH-SY5Y cells... 31541868
Unchecked EC50 = 14510.0 nM 4.84 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