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Compound Detail

CHEMBL504047

5-HYDROXYAURANETIN
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COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504047
Name 5-HYDROXYAURANETIN
Phase Preclinical
Structure Type MOL
InChI Key KBYYZSYVUWCARH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.21
ALogP
8
HBA
1
HBD
96.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O8
MW 388.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.15

Activity Summary

IC50 5 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.14 6.14 720.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
HepG2
CHEMBL395
 IC50 4.46 4.46 35000.0 1
WI-38
CHEMBL614391
 IC50 4.1 4.1 80000.0 1
Vero
CHEMBL391
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 720.0 nM 6.14 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21146994
MCF7 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 23800391
HepG2 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 23800391
WI-38 IC50 = 80000.0 nM 4.1 Antiproliferative activity against human WI38 cells after 48 hrs by MTT assay 23800391
Vero IC50 = 90000.0 nM 4.05 Antiproliferative activity against african green monkey Vero cells after 48 hrs ... 23800391

Literature References

PubMed DOI Target Context # Activities
21146994 10.1016/j.bmc.2010.11.035 KB 2
10820110 10.1021/jf990282q Spodoptera litura 2
521819 10.1021/np50005a010 KB 1
21146994 10.1016/j.bmc.2010.11.035 Unchecked 1
21146994 10.1016/j.bmc.2010.11.035 HL-60 1
12517100 10.1021/jf025627a Spodoptera litura 1
19342224 10.1016/j.biortech.2009.02.050 Spodoptera litura 1
23800391 10.1016/j.ejmech.2013.05.025 HepG2 1
23800391 10.1016/j.ejmech.2013.05.025 Vero 1
23800391 10.1016/j.ejmech.2013.05.025 WI-38 1
23800391 10.1016/j.ejmech.2013.05.025 MCF7 1
23800391 10.1016/j.ejmech.2013.05.025 PBL 1
23800391 10.1016/j.ejmech.2013.05.025 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine