Detailed information for compound 1684186
Basic information
Technical information
- Name: Unnamed compound
- MW: 298.29 | Formula: C17H14O5
-
H donors: 0
H acceptors: 3
LogP: 3.78
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CC(COC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1)C
- InChi: 1S/C17H14O5/c1-9(2)8-21-17(20)13-7-12-14(18)10-5-3-4-6-11(10)15(19)16(12)22-13/h3-7,9H,8H2,1-2H3
- InChiKey: NCIFGQDNGUOKRF-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0202 | 0.2285 | 0.0205 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0694 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0694 | 1 | 1 |
| Loa Loa (eye worm) | O-glycosyl hydrolase family 30 protein | 0.0292 | 0.3695 | 0.3695 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0056 | 0.0007 | 0.0007 |
| Echinococcus multilocularis | aldo keto reductase | 0.0694 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0694 | 1 | 1 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Echinococcus granulosus | hypothetical protein | 0.0694 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0694 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | tumor protein p63 | 0.0382 | 0.5105 | 0.3664 |
| Onchocerca volvulus | Glucosylceramidase homolog | 0.0191 | 0.2124 | 0.2124 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Loa Loa (eye worm) | oxidoreductase | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0201 | 0.2275 | 0.0192 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Schistosoma mansoni | aldo-keto reductase | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0201 | 0.2275 | 0.0192 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0694 | 1 | 1 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0201 | 0.2275 | 0.0192 |
| Giardia lamblia | Aldose reductase | 0.0694 | 1 | 0.5 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0202 | 0.2285 | 0.0205 |
| Onchocerca volvulus | 0.0694 | 1 | 1 | |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0201 | 0.2275 | 0.2269 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0694 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0694 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0694 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0694 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0694 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0201 | 0.2275 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0694 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0493 | 0.685 | 0.5922 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0694 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0493 | 0.685 | 0.5922 |
| Echinococcus multilocularis | aldo keto reductase | 0.0694 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0201 | 0.2275 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0694 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0493 | 0.685 | 0.5922 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.0007 | 0.0007 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | glucosylceramidase, putative | 0.0292 | 0.3695 | 0.1996 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0694 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.0382 | 0.5105 | 0.3664 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0201 | 0.2275 | 0.2269 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0694 | 1 | 1 |
| Onchocerca volvulus | 0.0201 | 0.2275 | 0.2275 | |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0694 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0201 | 0.2275 | 0.2275 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0694 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0694 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0694 | 1 | 1 |
| Trichomonas vaginalis | alcohol dehydrogenase, putative | 0.0201 | 0.2275 | 0.0192 |
| Schistosoma mansoni | potassium channel beta | 0.0201 | 0.2275 | 0.2275 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0201 | 0.2275 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0694 | 1 | 0.5 |
| Brugia malayi | O-Glycosyl hydrolase family 30 protein | 0.0292 | 0.3695 | 0.3691 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0201 | 0.2275 | 0.0192 |
| Loa Loa (eye worm) | oxidoreductase | 0.0694 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0694 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0694 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0201 | 0.2275 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0694 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0694 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 2.86 umol/L | Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase contrast microscopy | ChEMBL. | 22845014 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 22845014 |
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: CHEMBL2171372
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.