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Compound Detail

CHEMBL559673

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O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559673
Phase Preclinical
Structure Type MOL
InChI Key YNVAHBUBGBLIEY-WGDLNXRISA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.39
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.83
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 C17H14O3
MW 266.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.36

Activity Summary

EC50 6 meas. best 5.99
IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ca-Ski
CHEMBL1075403
 EC50 5.99 5.99 1030.0 2
HeLa
CHEMBL399
 EC50 5.99 5.785 1030.0 2
Nuclear factor erythroid 2-related factor 2
CHEMBL1075094
 EC50 5.48 5.48 3300.0 1
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 IC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 EC50 5.34 5.34 4600.0 1
RAW264.7
CHEMBL612557
 IC50 4.99 4.99 10240.0 1
Transcription factor Jun
CHEMBL4977
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa EC50 = 1030.0 nM 5.99 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 32172081
Ca-Ski EC50 = 1030.0 nM 5.99 Antiproliferative activity against human Ca-Ski cells assessed as cell growth in... 32172081
Ca-Ski EC50 = 1030.0 nM 5.99 Antiproliferative activity against human Ca-Ski cells assessed as cell growth in... 32172081
HeLa EC50 = 2600.0 nM 5.58 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 32172081
Nuclear factor erythroid 2-related factor 2 EC50 = 3300.0 nM 5.48 Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... 29223100
Nuclear factor NF-kappa-B p105 subunit IC50 = 4200.0 nM 5.38 Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and a... -
Unchecked EC50 = 4600.0 nM 5.34 Antiproliferative activity against human MRC9 cells assessed as cell growth inhi... 32172081
RAW264.7 IC50 = 10240.0 nM 4.99 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... 19359068
Transcription factor Jun IC50 = 11700.0 nM 4.93 Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the A... -

Literature References

PubMed DOI Target Context # Activities
19359068 10.1016/j.ejmech.2009.03.020 RAW264.7 3
27996267 10.1021/acs.jmedchem.6b00788 No relevant target 2
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 2
32172081 10.1016/j.ejmech.2020.112177 Unchecked 2
32172081 10.1016/j.ejmech.2020.112177 HeLa 2
32172081 10.1016/j.ejmech.2020.112177 Ca-Ski 2
19359068 10.1016/j.ejmech.2009.03.020 No relevant target 1
19359068 10.1016/j.ejmech.2009.03.020 Radical scavenging activity 1
19359068 10.1016/j.ejmech.2009.03.020 Tyrosinase 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1
32172081 10.1016/j.ejmech.2020.112177 MDA-MB-231 1
32172081 10.1016/j.ejmech.2020.112177 RPMI-7951 1
32172081 10.1016/j.ejmech.2020.112177 HUVEC 1
32172081 10.1016/j.ejmech.2020.112177 SVR 1

Data from ChEMBL 36 via Core Engine