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

CHEMBL560131

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)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560131
Phase Preclinical
Structure Type MOL
InChI Key GLXJWVWKKACLCW-NXZHAISVSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.85
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O7
MW 410.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.35

Activity Summary

IC50 14 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.18 5.845 660.0 2
PC-3
CHEMBL390
 IC50 6.02 6.02 950.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1090.0 1
OVCAR-3
CHEMBL614213
 IC50 5.86 5.86 1390.0 1
K562
CHEMBL385
 IC50 5.85 5.85 1410.0 1
HT-29
CHEMBL384
 IC50 5.83 5.83 1480.0 1
NCI-H460
CHEMBL396
 IC50 5.77 5.77 1700.0 1
UACC-62
CHEMBL614610
 IC50 5.37 5.37 4310.0 1
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 IC50 5.27 5.27 5400.0 1
Transcription factor Jun
CHEMBL4977
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 660.0 nM 6.18 Antitumor activity against human 786-O cells after 48 hrs by SRB assay 20696583
PC-3 IC50 = 950.0 nM 6.02 Antitumor activity against human PC3 cells after 48 hrs by SRB assay 20696583
MCF7 IC50 = 1090.0 nM 5.96 Antitumor activity against human MCF7 cells after 48 hrs by SRB assay 20696583
OVCAR-3 IC50 = 1390.0 nM 5.86 Antitumor activity against human OVCAR-3 cells after 48 hrs by SRB assay 20696583
K562 IC50 = 1410.0 nM 5.85 Antitumor activity against human K562 cells after 48 hrs by SRB assay 20696583
HT-29 IC50 = 1480.0 nM 5.83 Antitumor activity against human HT-29 cells after 48 hrs by SRB assay 20696583
NCI-H460 IC50 = 1700.0 nM 5.77 Antitumor activity against human NCI-H460 cells after 48 hrs by SRB assay 20696583
NON-PROTEIN TARGET IC50 = 3120.0 nM 5.51 Antitumor activity against human NCI/ADR cells after 48 hrs by SRB assay 20696583
UACC-62 IC50 = 4310.0 nM 5.37 Antitumor activity against human UACC62 cells after 48 hrs by SRB assay 20696583
Nuclear factor NF-kappa-B p105 subunit IC50 = 5400.0 nM 5.27 Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and a... -
Transcription factor Jun IC50 = 8300.0 nM 5.08 Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the A... -

Literature References

PubMed DOI Target Context # Activities
19481942 10.1016/j.bmc.2009.05.034 Mus musculus 26
19481942 10.1016/j.bmc.2009.05.034 RAW264.7 9
20696583 10.1016/j.bmc.2010.07.026 NON-PROTEIN TARGET 2
20696583 10.1016/j.bmc.2010.07.026 UACC-62 1
20696583 10.1016/j.bmc.2010.07.026 MCF7 1
20696583 10.1016/j.bmc.2010.07.026 NCI-H460 1
20696583 10.1016/j.bmc.2010.07.026 K562 1
20696583 10.1016/j.bmc.2010.07.026 PC-3 1
20696583 10.1016/j.bmc.2010.07.026 OVCAR-3 1
20696583 10.1016/j.bmc.2010.07.026 HT-29 1
20696583 10.1016/j.bmc.2010.07.026 B16-F10 1
20696583 10.1016/j.bmc.2010.07.026 L1210 1
20696583 10.1016/j.bmc.2010.07.026 ADMET 1
20696583 10.1016/j.bmc.2010.07.026 Mus musculus 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine