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Compound Detail

CHEMBL131678

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O=C(/C=C/c1cc(O)ccc1O)OCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131678
Phase Preclinical
Structure Type MOL
InChI Key OQKRMXDGEFRBAJ-RMKNXTFCSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.90
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O4
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.61

Activity Summary

IC50 8 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL215
 IC50 6.48 6.48 330.0 1
Unchecked
CHEMBL612545
 IC50 6.02 5.66 960.0 2
RCC4
CHEMBL4483279
 IC50 5.1 5.1 8000.0 1
No relevant target
CHEMBL2362975
 IC50 4.79 4.79 16410.0 1
786-0
CHEMBL613102
 IC50 4.46 4.46 34800.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.0 4.0 100000.0 1
RCC4/VHL
CHEMBL4483265
 IC50 4.0 4.0 99600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 330.0 nM 6.48 Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene form... 31260889
Unchecked IC50 = 960.0 nM 6.02 Cytotoxicity against VHL-positive human RCC10 cells assessed as reduction in cel... 31260889
Unchecked IC50 = 5040.0 nM 5.3 Cytotoxicity against VHL-deficient human RCC10 cells assessed as reduction in ce... 31260889
RCC4 IC50 = 8000.0 nM 5.1 Cytotoxicity against VHL-deficient human RCC4 cells assessed as reduction in cel... 31260889
No relevant target IC50 = 16410.0 nM 4.79 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 31260889
786-0 IC50 = 34800.0 nM 4.46 Cytotoxicity against VHL-deficient human 786-0 cells assessed as reduction in ce... 31260889
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Inhibitory activity against HIV-1 Integrase (HIV-1-IN) 11831895
RCC4/VHL IC50 = 99600.0 nM 4.0 Cytotoxicity against VHL-positive human RCC4/VHL cells assessed as reduction in ... 31260889

Literature References

PubMed DOI Target Context # Activities
31260889 10.1016/j.ejmech.2019.06.060 RCC4 9
31260889 10.1016/j.ejmech.2019.06.060 RCC4/VHL 8
31260889 10.1016/j.ejmech.2019.06.060 Polyunsaturated fatty acid 5-lipoxygenase 6
31260889 10.1016/j.ejmech.2019.06.060 Unchecked 3
31260889 10.1016/j.ejmech.2019.06.060 786-0 2
7473544 10.1021/jm00021a006 Human immunodeficiency virus type 1 integrase 1
11831895 10.1021/jm010399h Human immunodeficiency virus type 1 integrase 1
31260889 10.1016/j.ejmech.2019.06.060 No relevant target 1

Data from ChEMBL 36 via Core Engine