Compound Detail
CHEMBL506814
PUNICALAGIN Enter ChEMBL ID:
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O=C1O[C@@H]2[C@@H](OC(=O)c3cc(O)c(O)c(O)c3-c3c1cc(O)c(O)c3O)[C@H](O)O[C@@H]1COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c4oc(=O)c5c(c(O)c(O)c6oc(=O)c3c4c65)-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL506814 |
| Name | PUNICALAGIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJVUMAFASBFUBG-RILGRMFESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
1084.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Squalene monooxygenase CHEMBL4241 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of BACE1 (unknown origin) | 24835197 |
| Squalene monooxygenase | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2413172 | 10.1021/np50040a016 | Unchecked | 10 |
| 1698933 | 10.1021/np50069a008 | Human immunodeficiency virus 1 | 5 |
| - | 10.1021/np50094a030 | Rattus norvegicus | 3 |
| 28368593 | 10.1021/acs.jnatprod.6b00915 | Lactoperoxidase | 3 |
| 11277742 | 10.1021/np000506v | Bacillus subtilis | 1 |
| 11277742 | 10.1021/np000506v | Pseudomonas fluorescens | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
| 24835197 | 10.1016/j.bmcl.2014.04.060 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine