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Compound Detail

CHEMBL239156

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O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239156
Phase Preclinical
Structure Type MOL
InChI Key GYLUFQJZYAJQDI-UHFFFAOYSA-N

Known Names

4',6,7,-Trihydroxyisoflavone
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
1
Known Names

Molecular Properties

270.2
MW (Da)
2.58
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O5
MW 270.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.98

Activity Summary

IC50 3 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 7.49 7.49 32.6 1
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 5.06 5.06 8700.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 32.6 nM 7.49 Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins 18722771
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 8700.0 nM 5.06 Inhibition of 12-hLO 17869117
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 49000.0 nM 4.31 Inhibition of 15-hLO1 17869117

Literature References

PubMed DOI Target Context # Activities
17869117 10.1016/j.bmc.2007.07.036 Polyunsaturated fatty acid lipoxygenase ALOX15 2
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor delta 2
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor alpha 2
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 2
18722771 10.1016/j.bmcl.2008.08.016 Xanthine dehydrogenase/oxidase 2
12502337 10.1021/np020289t Candida albicans 1
12502337 10.1021/np020289t Cryptococcus neoformans 1
18722771 10.1016/j.bmcl.2008.08.016 Radical scavenging activity 1
12502337 10.1021/np020289t Unchecked 1
2607357 10.1021/np50065a011 Unchecked 1
7769390 10.1021/np50116a009 Unchecked 1
7769390 10.1021/np50116a009 DNA topoisomerase 2-alpha 1
17869117 10.1016/j.bmc.2007.07.036 Polyunsaturated fatty acid lipoxygenase ALOX15B 1
17869117 10.1016/j.bmc.2007.07.036 Unchecked 1
20022495 10.1016/j.bmcl.2009.12.021 Tyrosinase 1
20022495 10.1016/j.bmcl.2009.12.021 Melan-a 1
20022495 10.1016/j.bmcl.2009.12.021 NON-PROTEIN TARGET 1
20800321 10.1016/j.ejmech.2010.08.016 Radical scavenging activity 1
17869117 10.1016/j.bmc.2007.07.036 Polyunsaturated fatty acid lipoxygenase ALOX12 1

Data from ChEMBL 36 via Core Engine