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

CHEMBL3408347

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
COc1ccc(/C=C/C(=O)c2cc(C/C=C(/C)CCC=C(C)C)c(OC)c(CC=C(C)C)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408347
Phase Preclinical
Structure Type MOL
InChI Key PXVPGRZIEUKURI-HBDPLGSCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
8.35
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42O4
MW 502.70
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.21

Activity Summary

IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.8 4.8 15960.0 1
HUVEC
CHEMBL613979
 IC50 4.42 4.42 37720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 15960.0 nM 4.8 Antitumor activity against human K562 cells incubated for 48 hrs by MTT assay 25590864
HUVEC IC50 = 37720.0 nM 4.42 Toxicity against HUVEC incubated for 48 hrs by MTT assay 25590864

Literature References

PubMed DOI Target Context # Activities
25590864 10.1016/j.ejmech.2015.01.007 K562 1
25590864 10.1016/j.ejmech.2015.01.007 HUVEC 1

Data from ChEMBL 36 via Core Engine