Detailed information for compound 2111877
Basic information
Technical information
- Name: Unnamed compound
- MW: 299.079 | Formula: C16H13NO5
-
H donors: 3
H acceptors: 5
LogP: 3.84
Rotable bonds: 5
Rule of 5 violations (Lipinski): 0 - SMILES: CC(=O)c1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O
- InChi: InChI=1S/C16H13NO5/c1-9(18)10-6-7-12(16(21)22)14(8-10)17-13-5-3-2-4-11(13)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)
- InChiKey: VNDSZOSZZSPPFX-UHFFFAOYSA-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 | aldo-keto reductase family 1, member C1 | No references | |
| Homo sapiens | aldo-keto reductase family 1, member B10 (aldose reductase) | No references | |
| Homo sapiens | aldo-keto reductase family 1, member C3 | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Conserved protein | aldo-keto reductase family 1, member B10 (aldose reductase) | 316 aa | 331 aa | 22.4 % |
| Leishmania major | aldo-keto reductase-like protein | aldo-keto reductase family 1, member C3 | 323 aa | 325 aa | 34.1 % |
| Leishmania major | aldo-keto reductase-like protein | aldo-keto reductase family 1, member C1 | 323 aa | 325 aa | 35.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Giardia lamblia | Aldose reductase | 0.006 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.006 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.006 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.006 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Loa Loa (eye worm) | oxidoreductase | 0.006 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.006 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0033 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.006 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0033 | 0 | 0.5 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0033 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.006 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0033 | 0 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.006 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Giardia lamblia | Aldose reductase | 0.006 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.006 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.006 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
| Onchocerca volvulus | 0.006 | 1 | 1 | |
| Schistosoma mansoni | aldo-keto reductase | 0.006 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.006 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.006 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 40 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 6410 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 16200 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 27700 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 28700 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 30500 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 100000 nM | Discontinuous Radiometric Assay | BINDINGDB. | No reference |
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: CHEMBL3973623
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.