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Compound Detail

CHEMBL4579523

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O=C(/C=C/c1cc(O)ccc1O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579523
Phase Preclinical
Structure Type MOL
InChI Key ZAAMCRCSDBCHED-VQHVLOKHSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.31
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O3
MW 268.31
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.99

Activity Summary

IC50 8 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.28 6.28 530.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.165 5100.0 2
RCC4
CHEMBL4483279
 IC50 5.0 5.0 9900.0 1
RCC4/VHL
CHEMBL4483265
 IC50 4.91 4.91 12300.0 1
No relevant target
CHEMBL2362975
 IC50 4.82 4.82 15040.0 1
786-0
CHEMBL613102
 IC50 4.72 4.705 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 530.0 nM 6.28 Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene form... 31260889
Unchecked IC50 = 5100.0 nM 5.29 Cytotoxicity against VHL-positive human RCC10 cells assessed as reduction in cel... 31260889
Unchecked IC50 = 9200.0 nM 5.04 Cytotoxicity against VHL-deficient human RCC10 cells assessed as reduction in ce... 31260889
RCC4 IC50 = 9900.0 nM 5.0 Cytotoxicity against VHL-deficient human RCC4 cells assessed as reduction in cel... 31260889
RCC4/VHL IC50 = 12300.0 nM 4.91 Cytotoxicity against VHL-positive human RCC4/VHL cells assessed as reduction in ... 31260889
No relevant target IC50 = 15040.0 nM 4.82 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 31260889
786-0 IC50 = 19000.0 nM 4.72 Cytotoxicity against VHL-positive human 786-0 cells assessed as reduction in cel... 31260889
786-0 IC50 = 20500.0 nM 4.69 Cytotoxicity against VHL-deficient human 786-0 cells assessed as reduction in ce... 31260889

Literature References

PubMed DOI Target Context # Activities
31260889 10.1016/j.ejmech.2019.06.060 Polyunsaturated fatty acid 5-lipoxygenase 5
31260889 10.1016/j.ejmech.2019.06.060 Unchecked 2
31260889 10.1016/j.ejmech.2019.06.060 786-0 2
31260889 10.1016/j.ejmech.2019.06.060 No relevant target 1
31260889 10.1016/j.ejmech.2019.06.060 RCC4 1
31260889 10.1016/j.ejmech.2019.06.060 RCC4/VHL 1

Data from ChEMBL 36 via Core Engine