Detailed information for compound 1064316

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.369 | Formula: C20H18N2O3
  • H donors: 2 H acceptors: 4 LogP: 2.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@H](c1ccccc1)CC(=O)Nc1ccc2c(n1)cccc2
  • InChi: 1S/C20H18N2O3/c23-19(12-16(13-20(24)25)14-6-2-1-3-7-14)22-18-11-10-15-8-4-5-9-17(15)21-18/h1-11,16H,12-13H2,(H,24,25)(H,21,22,23)/t16-/m1/s1
  • InChiKey: PLRALSVBRIVBCP-MRXNPFEDSA-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 hypothetical protein 0.0199 0.5907 0.9622
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0199 0.5907 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0114 0.2362 0.3848
Trichomonas vaginalis aldo/keto reductase, putative 0.0199 0.5907 1
Toxoplasma gondii aldose reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Onchocerca volvulus 0.0199 0.5907 1
Schistosoma mansoni hypothetical protein 0.0205 0.6139 0.6139
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Echinococcus multilocularis aldo keto reductase 0.0199 0.5907 0.9622
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0199 0.5907 1
Loa Loa (eye worm) oxidoreductase 0.0199 0.5907 1
Loa Loa (eye worm) oxidoreductase 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase 0.0199 0.5907 0.9622
Trypanosoma brucei prostaglandin f synthase 0.0199 0.5907 1
Onchocerca volvulus 0.0199 0.5907 1
Plasmodium vivax aldehyde reductase, putative 0.0058 0 0.5
Echinococcus multilocularis aldehyde reductase 0.0141 0.3499 0.5699
Entamoeba histolytica aldose reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Leishmania major prostaglandin f synthase, putative 0.0199 0.5907 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.5635 0.9179
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0199 0.5907 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.0962 0.1628
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Trypanosoma cruzi aldo-keto reductase 0.0199 0.5907 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0199 0.5907 1
Loa Loa (eye worm) oxidoreductase 0.0199 0.5907 1
Schistosoma mansoni aldo-keto reductase 0.0199 0.5907 0.5907
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Schistosoma mansoni aldo-keto reductase 0.0199 0.5907 0.5907
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0114 0.2362 0.3848
Mycobacterium leprae Conserved hypothetical protein 0.0141 0.3499 0.5922
Schistosoma mansoni pol-related 0.0199 0.5907 0.5907
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0199 0.5907 1
Schistosoma mansoni lipoxygenase 0.008 0.0926 0.0926
Loa Loa (eye worm) oxidoreductase 0.0199 0.5907 1
Echinococcus granulosus aldehyde reductase 0.0141 0.3499 0.5699
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Trypanosoma cruzi aldo/keto reductase, putative 0.0199 0.5907 1
Trypanosoma brucei aldo-keto reductase, putative 0.0199 0.5907 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0199 0.5907 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0058 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0199 0.5907 1
Onchocerca volvulus 0.0199 0.5907 1
Schistosoma mansoni lipoxygenase 0.0114 0.2362 0.2362
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0119 0.0202
Echinococcus granulosus aldo keto reductase 0.0199 0.5907 0.9622
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0199 0.5907 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Echinococcus granulosus aldo keto reductase 0.0199 0.5907 0.9622
Trichomonas vaginalis aldo/keto reductase, putative 0.0199 0.5907 1
Onchocerca volvulus 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase 0.0199 0.5907 0.9622
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0199 0.5907 1
Schistosoma mansoni hypothetical protein 0.0205 0.6139 0.6139
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Echinococcus granulosus geminin 0.0205 0.6139 1
Onchocerca volvulus 0.0199 0.5907 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0199 0.5907 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Entamoeba histolytica aldose reductase, putative 0.0199 0.5907 1
Leishmania major aldo-keto reductase-like protein 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase 0.0199 0.5907 0.9622
Giardia lamblia Aldose reductase 0.0199 0.5907 1
Echinococcus multilocularis geminin 0.0205 0.6139 1
Giardia lamblia Aldose reductase 0.0199 0.5907 1
Echinococcus granulosus aldo keto reductase 0.0199 0.5907 0.9622
Onchocerca volvulus 0.0199 0.5907 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.5907 1
Loa Loa (eye worm) oxidoreductase 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Mycobacterium ulcerans oxidoreductase 0.0199 0.5907 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.0962 0.1628
Entamoeba histolytica aldose reductase, putative 0.0199 0.5907 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Plasmodium falciparum aldehyde reductase, putative 0.0058 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.5635 0.9179
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0199 0.5907 0.9622
Trichomonas vaginalis aldo/keto reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0081 0.0962 0.1628
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0199 0.5907 0.9622
Trichomonas vaginalis aldo-keto reductase, putative 0.0199 0.5907 1
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Plasmodium falciparum aldo-keto reductase, putative 0.0058 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.0962 0.1628
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0199 0.5907 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 85.3 uM Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically ChEMBL. 19719141

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

No literature references available for this target.

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