Detailed information for compound 106764
Basic information
Technical information
- Name: Unnamed compound
- MW: 325.665 | Formula: C11H8ClN5O5
-
H donors: 3
H acceptors: 5
LogP: -0.01
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1NC(=O)C2(N1)N(C)C(=O)Nc1c2c(Cl)c(cc1)[N+](=O)[O-]
- InChi: 1S/C11H8ClN5O5/c1-16-10(20)13-4-2-3-5(17(21)22)7(12)6(4)11(16)8(18)14-9(19)15-11/h2-3H,1H3,(H,13,20)(H2,14,15,18,19)
- InChiKey: PBJWOZLKMABXIV-UHFFFAOYSA-N
Network
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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 B1 (aldose reductase) | Starlite/ChEMBL | 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 B1 (aldose reductase) | 316 aa | 325 aa | 24.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Echinococcus multilocularis | protein patched | 0.0509 | 0.3929 | 0.3929 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.1237 | 1 | 1 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0509 | 0.3929 | 0.3929 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0509 | 0.3929 | 0.3929 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0038 | 0 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.058 | 0.4522 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0509 | 0.3929 | 0.3929 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.058 | 0.4522 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.1237 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Brugia malayi | CHE-14 protein | 0.0509 | 0.3929 | 0.3929 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.1237 | 1 | 1 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0509 | 0.3929 | 0.3929 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0509 | 0.3929 | 0.3929 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Schistosoma mansoni | patched 1 | 0.0509 | 0.3929 | 0.3929 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.1237 | 1 | 1 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.1237 | 1 | 1 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0509 | 0.3929 | 0.3929 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.1237 | 1 | 1 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.1237 | 1 | 1 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0509 | 0.3929 | 0.3929 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.1237 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0509 | 0.3929 | 0.3929 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0038 | 0 | 0.5 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.1237 | 1 | 1 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.058 | 0.4522 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0038 | 0 | 0.5 |
| Onchocerca volvulus | 0.0038 | 0 | 0.5 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0509 | 0.3929 | 0.8689 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0509 | 0.3929 | 0.3929 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.058 | 0.4522 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Concentration (functional) | = 11.5 uM g-1 | In vivo inhibition of polyol accumulation in the sciatic nerve of galactosemic rats, activity is measured as polyol contents | ChEMBL. | 1597858 |
| IC50 (binding) | = 0.00000047 M | Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens | ChEMBL. | 1597858 |
| IC50 (binding) | = 0.00000047 M | Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens | ChEMBL. | 1597858 |
| Inhibition (functional) | = 0 % | In vivo inhibition of polyol accumulation in the sciatic nerve of galactosemic rats, activity is expressed as percent inhibition of poloyl accumulation. | ChEMBL. | 1597858 |
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: CHEMBL63527
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.