Detailed information for compound 433057

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 249.349 | Formula: C15H23NO2
  • H donors: 2 H acceptors: 1 LogP: 1.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H](CNC1CCCC1)COCc1ccccc1
  • InChi: 1S/C15H23NO2/c17-15(10-16-14-8-4-5-9-14)12-18-11-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12H2/t15-/m0/s1
  • InChiKey: UKVFLBWYLAFPEY-HNNXBMFYSA-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 multilocularis aldo keto reductase 0.00420583 1 1
Toxoplasma gondii aldose reductase, putative 0.00420583 1 1
Echinococcus multilocularis aldehyde reductase 0.00287722 0.164416 0.149301
Loa Loa (eye worm) oxidoreductase 0.00420583 1 1
Onchocerca volvulus 0.00420583 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Entamoeba histolytica aldose reductase, putative 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Echinococcus granulosus hypothetical protein 0.00420583 1 1
Echinococcus granulosus aldehyde reductase 0.00287722 0.164416 0.149301
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00420583 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00420583 1 1
Schistosoma mansoni aldo-keto reductase 0.00420583 1 1
Schistosoma mansoni aldo-keto reductase 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Trypanosoma cruzi aldo-keto reductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.00420583 1 1
Loa Loa (eye worm) oxidoreductase 0.00420583 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Loa Loa (eye worm) oxidoreductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Giardia lamblia Aldose reductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Echinococcus granulosus aldo keto reductase 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Entamoeba histolytica aldose reductase, putative 0.00420583 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.00420583 1 1
Leishmania major aldo-keto reductase-like protein 0.00420583 1 1
Echinococcus granulosus aldo keto reductase 0.00420583 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00420583 1 1
Schistosoma mansoni pol-related 0.00420583 1 1
Giardia lamblia Aldose reductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase 0.00420583 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Entamoeba histolytica aldose reductase, putative 0.00420583 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.00420583 1 1
Onchocerca volvulus 0.00420583 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Onchocerca volvulus 0.00420583 1 0.5
Onchocerca volvulus 0.00420583 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Onchocerca volvulus 0.00420583 1 0.5
Echinococcus multilocularis aldo keto reductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00264404 0.017768 0.017768
Echinococcus multilocularis aldo keto reductase 0.00420583 1 1
Loa Loa (eye worm) oxidoreductase 0.00420583 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00264404 0.017768 0.017768
Mycobacterium tuberculosis Probable oxidoreductase 0.00420583 1 0.5
Onchocerca volvulus 0.00420583 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Loa Loa (eye worm) hypothetical protein 0.00420583 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00420583 1 1
Loa Loa (eye worm) oxidoreductase 0.00420583 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.00264404 0.017768 0.017768
Trypanosoma brucei prostaglandin f synthase 0.00420583 1 1
Mycobacterium ulcerans oxidoreductase 0.00420583 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00420583 1 1
Plasmodium falciparum protein kinase 5 0.00264404 0.017768 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00420583 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.00420583 1 1
Plasmodium vivax protein kinase Crk2 0.00264404 0.017768 0.5
Leishmania major prostaglandin f synthase, putative 0.00420583 1 1
Echinococcus multilocularis aldo keto reductase 0.00420583 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00420583 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00420583 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.1 uM Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs ChEMBL. 17665900
IC50 (functional) = 5.1 uM Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs ChEMBL. 17665900
IC50 (functional) = 5.9 uM Antimalarial activity against Plasmodium falciparum FCR3 after 72 hrs ChEMBL. 17665900
IC50 (functional) = 5.9 uM Antimalarial activity against Plasmodium falciparum FCR3 after 72 hrs ChEMBL. 17665900

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 17665900

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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