Detailed information for compound 1923948
Basic information
Technical information
- Name: Unnamed compound
- MW: 464.51 | Formula: C26H28N2O6
-
H donors: 1
H acceptors: 4
LogP: 3.99
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)N1C[C@@H]([C@H](C1)C(=O)O)c1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
- InChi: 1S/C26H28N2O6/c1-3-32-26(31)28-15-21(22(16-28)25(29)30)18-9-11-20(12-10-18)33-14-13-23-17(2)34-24(27-23)19-7-5-4-6-8-19/h4-12,21-22H,3,13-16H2,1-2H3,(H,29,30)/t21-,22+/m1/s1
- InChiKey: SMNNNMPJTRFTQR-YADHBBJMSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | peroxisome proliferator-activated receptor alpha | Starlite/ChEMBL | References |
| Homo sapiens | peroxisome proliferator-activated receptor gamma | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative | Get druggable targets OG5_137778 | All targets in OG5_137778 |
| Schistosoma japonicum | IPR008946,Nuclear receptor, ligand-binding,domain-containing | Get druggable targets OG5_137778 | All targets in OG5_137778 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | Get druggable targets OG5_137778 | All targets in OG5_137778 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | ecdysteroid receptor | peroxisome proliferator-activated receptor alpha | 468 aa | 397 aa | 25.4 % |
| Echinococcus granulosus | ecdysone induced protein 78C | peroxisome proliferator-activated receptor gamma | 477 aa | 447 aa | 28.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Toxoplasma gondii | preprocathepsin c precursor, putative | 0.0664 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin B-like cysteine peptidase | 0.0412 | 0.3886 | 0.5 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 1 | 0.0664 | 1 | 1 |
| Plasmodium vivax | dipeptidyl aminopeptidase 2, putative | 0.0664 | 1 | 1 |
| Plasmodium vivax | dipeptidyl aminopeptidase 1, putative | 0.0664 | 1 | 1 |
| Toxoplasma gondii | cathepsin CPC1 | 0.0664 | 1 | 1 |
| Schistosoma mansoni | dipeptidyl-peptidase I (C01 family) | 0.0664 | 1 | 1 |
| Plasmodium falciparum | dipeptidyl aminopeptidase 2 | 0.0664 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | > 15 uM | Agonist activity at GAL4 tagged human PPARalpha ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay | ChEMBL. | 25686852 |
| EC50 (binding) | > 32 uM | Agonist activity at GAL4 tagged human PPARgamma ligand binding domain expressed in HEK293 cells by luciferase reporter gene assay | ChEMBL. | 25686852 |
| IC50 (binding) | > 10 uM | Binding affinity to PPARgamma (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay | ChEMBL. | 25686852 |
| IC50 (binding) | > 10 uM | Binding affinity to PPARalpha (unknown origin) using fluorescein-tagged dual PPARalpha/gamma activator by homogeneous fluorescence polarization binding assay | ChEMBL. | 25686852 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3398428
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.