Detailed information for compound 106216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 232.196 | Formula: C10H8N4O3
  • H donors: 4 H acceptors: 3 LogP: -0.65 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)C2(N1)NC(=O)Nc1c2cccc1
  • InChi: 1S/C10H8N4O3/c15-7-10(14-9(17)12-7)5-3-1-2-4-6(5)11-8(16)13-10/h1-4H,(H2,11,13,16)(H2,12,14,15,17)
  • InChiKey: RDHWNHOFYJWDPT-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
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense prostaglandin f synthase. putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum IPR001395,Aldo/keto reductase,domain-containing Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei gambiense aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Toxoplasma gondii aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani aldehyde reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni pol-related Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma cruzi aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Brugia malayi oxidoreductase, aldo/keto reductase family protein Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans see also nonallelic CaP19.2244 Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma japonicum ko:K00011 aldehyde reductase [EC1.1.1.21], putative Get druggable targets OG5_126583 All targets in OG5_126583
Neospora caninum Oxidoreductase, aldo/keto reductase family, related Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Entamoeba histolytica aldose reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana aldo-keto reductase-like protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Candida albicans similar to mammalian aldo/keto reductases Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium ulcerans oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Giardia lamblia Aldose reductase Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma congolense prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase family 1 member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania mexicana prostaglandin f2-alpha synthase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania donovani prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trypanosoma brucei prostaglandin f synthase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania infantum aldehyde reductase, putative,oxidoreductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus granulosus aldo keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Loa Loa (eye worm) oxidoreductase Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo/keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Mycobacterium leprae PROBABLE OXIDOREDUCTASE Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Schistosoma mansoni aldo-keto reductase Get druggable targets OG5_126583 All targets in OG5_126583
Leishmania braziliensis prostaglandin f synthase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis aldo-keto reductase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Trichomonas vaginalis dihydrodiol dehydrogenase, putative Get druggable targets OG5_126583 All targets in OG5_126583
Onchocerca volvulus Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldo keto reductase family 1, member B4 Get druggable targets OG5_126583 All targets in OG5_126583
Echinococcus multilocularis aldehyde reductase Get druggable targets OG5_126583 All targets in OG5_126583

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
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Schistosoma mansoni serine/threonine protein kinase 0.0281 0.0303 0.0909
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Entamoeba histolytica protein kinase, putative 0.0281 0.0303 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0568 0.1611 0.1611
Brugia malayi protein kinase C3,putative 0.0292 0.0353 0.0279
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0281 0.0303 0.0909
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0281 0.0303 0.0909
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0281 0.0303 0.0303
Entamoeba histolytica protein kinase, putative 0.0281 0.0303 0.5
Echinococcus granulosus NDR protein kinase 0.0281 0.0303 0.0909
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0281 0.0303 0.0909
Echinococcus granulosus protein kinase c iota type 0.0566 0.1605 0.4808
Loa Loa (eye worm) hypothetical protein 0.065 0.1986 0.1986
Onchocerca volvulus 0.2127 0.8721 1
Echinococcus multilocularis protein kinase c epsilon type 0.0568 0.1611 0.4829
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0281 0.0303 0.0909
Loa Loa (eye worm) AGC/NDR protein kinase 0.0281 0.0303 0.0303
Echinococcus multilocularis RNA directed DNA polymerase 0.0451 0.1082 0.3242
Echinococcus granulosus RNA directed DNA polymerase 0.0451 0.1082 0.3242
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0451 0.1082 0.3242
Schistosoma mansoni serine/threonine kinase 0.0281 0.0303 0.0909
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0281 0.0303 0.0303
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0946 0.3337 1
Loa Loa (eye worm) hypothetical protein 0.2325 0.9625 0.9625
Entamoeba histolytica protein kinase, putative 0.0281 0.0303 0.5
Loa Loa (eye worm) hypothetical protein 0.2127 0.8721 0.8721
Entamoeba histolytica protein kinase, putative 0.0281 0.0303 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0281 0.0303 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0946 0.3337 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0281 0.0303 0.0303
Echinococcus multilocularis protein kinase c iota type 0.0566 0.1605 0.4808
Toxoplasma gondii AGC kinase 0.0281 0.0303 0.5
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Schistosoma mansoni atypical protein kinase C 0.0572 0.1634 0.4895
Schistosoma mansoni serine/threonine protein kinase 0.0281 0.0303 0.0909
Echinococcus multilocularis serine:threonine protein kinase 38 0.0281 0.0303 0.0909
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0353 0.0635 0.1904
Brugia malayi protein kinase C II. 0.0568 0.1611 0.734
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Echinococcus granulosus protein kinase c epsilon type 0.0568 0.1611 0.4829
Loa Loa (eye worm) hypothetical protein 0.0451 0.1082 0.1082
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0281 0.0303 0.0909
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0281 0.0303 0.0909
Schistosoma mansoni serine/threonine protein kinase 0.0568 0.1611 0.4829
Schistosoma mansoni serine/threonine protein kinase 0.0946 0.3337 1
Echinococcus multilocularis serine threonine protein kinase 0.0748 0.2433 0.729
Loa Loa (eye worm) hypothetical protein 0.2127 0.8721 0.8721
Schistosoma mansoni serine/threonine protein kinase 0.0281 0.0303 0.0909
Echinococcus multilocularis serine:threonine protein kinase N2 0.0281 0.0303 0.0909
Echinococcus granulosus serine:threonine protein kinase N2 0.0281 0.0303 0.0909
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0281 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.2127 0.8721 0.8721
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0298 0.0382 0.0382
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0281 0.0303 0.0303
Echinococcus granulosus protein kinase C gamma type 0.0748 0.2433 0.729
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0473 0.1181 0.1181
Schistosoma mansoni serine/threonine protein kinase 0.0946 0.3337 1
Trichomonas vaginalis AGC family protein kinase 0.0281 0.0303 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0281 0.0303 0.0303
Schistosoma mansoni serine/threonine protein kinase 0.0281 0.0303 0.0909
Brugia malayi Protein kinase c protein 2 0.0672 0.2085 1

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 10.7 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) = 0.0000014 M Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens ChEMBL. 1597858
IC50 (binding) = 0.0000014 M Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens ChEMBL. 1597858
Inhibition (functional) = 15.1 % 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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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