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Compound Detail

CHEMBL451532

NARINGIN
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C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451532
Name NARINGIN
Phase Preclinical
Structure Type MOL
InChI Key DFPMSGMNTNDNHN-ZPHOTFPESA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

580.5
MW (Da)
-1.17
ALogP
14
HBA
8
HBD
225.1
PSA (Ų)
0.20
QED
3
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 C27H32O14
MW 580.54
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 2.25

Activity Summary

IC50 9 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.3 5.3 5000.0 1
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.24 5.0975 5771.0 4
No relevant target
CHEMBL2362975
 IC50 4.81 4.81 15600.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.04 4.04 91800.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 5000.0 nM 5.3 Inhibition of aromatase 18462007
Ubiquitin-conjugating enzyme E2 N IC50 = 5771.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 6662.0 nM 5.18 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 8695.0 nM 5.06 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 12181.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
No relevant target IC50 = 15600.0 nM 4.81 Antioxidant activity assessed as ONOO- scavenging activity using plasma treated ... 25677658
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 91800.0 nM 4.04 Inhibition of PTP1B (unknown origin) using pNPP as substrate pretreated for 10 m... 28454670
Glycogen synthase kinase-3 beta IC50 = 100000.0 nM 4.0 Inhibition of Homo sapiens (human) recombinant GSK3beta after 30 min by Kinase-G... -

Literature References

PubMed DOI Target Context # Activities
28479197 10.1016/j.bmcl.2017.04.076 Thoracic aorta 6
18249545 10.1016/j.bmc.2008.01.028 No relevant target 5
23415087 10.1016/j.bmc.2013.01.033 Heparanase 3
3069957 10.1021/np50060a006 Salmonella typhimurium 3
22578462 10.1016/j.bmcl.2012.04.081 Unchecked 3
33530021 10.1016/j.bmc.2021.116043 Cytochrome c 3
28479197 10.1016/j.bmcl.2017.04.076 Unchecked 3
35777073 10.1021/acs.jmedchem.1c01039 Pseudomonas aeruginosa 3
28454670 10.1016/j.bmcl.2017.04.054 HepG2 2
19944611 10.1016/j.bmc.2009.11.015 No relevant target 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
15640378 10.1124/dmd.104.002337 Solute carrier organic anion transporter family member 2B1 2
25677658 10.1016/j.bmcl.2015.01.054 No relevant target 2
18249545 10.1016/j.bmc.2008.01.028 Caco-2 2
38142509 10.1016/j.ejmech.2023.116040 SW-620 1
20218623 10.1021/jm9018756 NON-PROTEIN TARGET 1
20190787 10.1038/nrd3028 Solute carrier organic anion transporter family member 1A2 1
6241941 10.1021/np50036a037 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine