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

CHEMBL455727

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(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455727
Phase Preclinical
Structure Type MOL
InChI Key OUWLSYCDQQYDBG-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.56
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18O4
MW 370.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.11

Activity Summary

IC50 12 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.43 6.2533 370.0 3
RKO
CHEMBL614879
 IC50 6.29 6.29 510.0 1
P388
CHEMBL389
 IC50 6.05 6.005 900.0 2
L1210
CHEMBL386
 IC50 6.01 6.01 970.0 2
K562
CHEMBL385
 IC50 5.89 5.89 1300.0 1
NCI-H460
CHEMBL396
 IC50 5.85 5.85 1400.0 1
SF-268
CHEMBL613977
 IC50 5.57 5.57 2700.0 1
Tubulin
CHEMBL2111354
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 370.0 nM 6.43 Antiproliferative activity against rat LT12 cells after 48 hrs by XTT assay 19220018
NON-PROTEIN TARGET IC50 = 440.0 nM 6.36 Antiproliferative activity against rat LT12 cells ectopic expression of human MD... 19220018
RKO IC50 = 510.0 nM 6.29 Antiproliferative activity against human RKO cells by XTT assay 19220018
P388 IC50 = 900.0 nM 6.05 Antiproliferative activity against mouse P388 cells after 48 hrs by XTT assay 19220018
L1210 IC50 = 970.0 nM 6.01 Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay 19220018
L1210 IC50 = 970.0 nM 6.01 Antiproliferative activity against vincristine-resistance MRP1 negative mouse L1... 19220018
NON-PROTEIN TARGET IC50 = 1080.0 nM 5.97 Antiproliferative activity against human KB/HeLa cells by XTT assay 19220018
P388 IC50 = 1100.0 nM 5.96 Antiproliferative activity against doxorubicin-resistant mouse P388 cells expres... 19220018
K562 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human K562 cells after 48 hrs 19220018
NCI-H460 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human NCI-H460 cells by XTT assay 19220018
SF-268 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human SF268 cells by XTT assay 19220018
Tubulin IC50 = 6000.0 nM 5.22 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018

Literature References

PubMed DOI Target Context # Activities
19220018 10.1021/jm801338r NON-PROTEIN TARGET 3
19220018 10.1021/jm801338r RKO 2
19220018 10.1021/jm801338r L1210 2
19220018 10.1021/jm801338r P388 2
19220018 10.1021/jm801338r K562 1
19220018 10.1021/jm801338r Tubulin 1
19220018 10.1021/jm801338r SK-OV-3 1
19220018 10.1021/jm801338r SF-268 1
19220018 10.1021/jm801338r NCI-H460 1

Data from ChEMBL 36 via Core Engine