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Compound Detail

CHEMBL465980

ONONIN
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COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465980
Name ONONIN
Phase Preclinical
Structure Type MOL
InChI Key MGJLSBDCWOSMHL-MIUGBVLSSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
0.65
ALogP
9
HBA
4
HBD
138.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H22O9
MW 430.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.34

Activity Summary

IC50 2 meas. best 4.39
Kd 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-2
CHEMBL5880
 Kd 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 Kd 6.77 6.77 170.0 1
HepG2
CHEMBL395
 IC50 4.39 4.39 40800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-2 Kd = 120.0 nM 6.92 Binding affinity to IL-2 (unknown origin) 24974349
Unchecked Kd = 170.0 nM 6.77 Binding affinity to Bcl-xL (unknown origin) 24974349
HepG2 IC50 = 40800.0 nM 4.39 Anticancer activity against human HepG2 cells assessed as cell viability after 4... 24974349

Literature References

PubMed DOI Target Context # Activities
34029083 10.1021/acs.jnatprod.1c00008 HUVEC 10
28343876 10.1016/j.bmcl.2017.03.013 Unchecked 6
2853205 10.1021/np50060a038 Unchecked 5
2853205 10.1021/np50060a038 Raji 4
34029083 10.1021/acs.jnatprod.1c00008 Unchecked 4
2853205 10.1021/np50060a038 HeLa 3
26248805 10.1016/j.bmcl.2015.07.076 No relevant target 3
20064716 10.1016/j.bmcl.2009.12.106 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24974349 10.1016/j.ejmech.2014.06.037 Interleukin-2 1
36122348 10.1021/acs.jnatprod.2c00626 Matrix metalloproteinase-9 1
34029083 10.1021/acs.jnatprod.1c00008 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
25679337 10.1021/np5009416 No relevant target 1
24974349 10.1016/j.ejmech.2014.06.037 HepG2 1
11563931 10.1021/jm0101390 Aldehyde dehydrogenase, mitochondrial 1
24974349 10.1016/j.ejmech.2014.06.037 Unchecked 1
24974349 10.1016/j.ejmech.2014.06.037 No relevant target 1
22261024 10.1016/j.bmc.2011.12.033 Aldo-keto reductase family 1 member B1 1
9182126 10.1021/np9605652 Streptococcus 1

Data from ChEMBL 36 via Core Engine