Detailed information for compound 1513363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.425 | Formula: C21H22N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(c(n1)c1ccccc1O)c1ccc(cc1)CN1CCOCC1
  • InChi: 1S/C21H22N4O2/c22-21-23-13-18(20(24-21)17-3-1-2-4-19(17)26)16-7-5-15(6-8-16)14-25-9-11-27-12-10-25/h1-8,13,26H,9-12,14H2,(H2,22,23,24)
  • InChiKey: JRWKQPCXTHOXAS-UHFFFAOYSA-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
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0193 0.4342 0.4258
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0193 0.4342 0.4258
Trypanosoma cruzi aldo/keto reductase, putative 0.0193 0.4342 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Trypanosoma brucei prostaglandin f synthase 0.0193 0.4342 0.5
Loa Loa (eye worm) oxidoreductase 0.0193 0.4342 0.4258
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0193 0.4342 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.017 0.3299 0.32
Loa Loa (eye worm) oxidoreductase 0.0193 0.4342 0.4258
Echinococcus multilocularis aldo keto reductase 0.0193 0.4342 0.4342
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Leishmania major prostaglandin f synthase, putative 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Trichomonas vaginalis aldo/keto reductase, putative 0.0193 0.4342 0.5
Giardia lamblia Aldose reductase 0.0193 0.4342 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Echinococcus granulosus aldo keto reductase 0.0193 0.4342 0.4258
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Loa Loa (eye worm) oxidoreductase 0.0193 0.4342 0.4258
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0193 0.4342 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Mycobacterium ulcerans oxidoreductase 0.0193 0.4342 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Loa Loa (eye worm) oxidoreductase 0.0193 0.4342 0.4258
Echinococcus granulosus hypothetical protein 0.0193 0.4342 0.4258
Schistosoma mansoni pol-related 0.0193 0.4342 0.4258
Giardia lamblia Aldose reductase 0.0193 0.4342 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0193 0.4342 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Entamoeba histolytica aldose reductase, putative 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Echinococcus granulosus aldehyde reductase 0.0137 0.1786 0.1665
Echinococcus multilocularis aldo keto reductase 0.0193 0.4342 0.4342
Echinococcus multilocularis aldo keto reductase 0.0193 0.4342 0.4342
Schistosoma mansoni tyrosine kinase 0.017 0.3299 0.32
Echinococcus multilocularis epidermal growth factor receptor 0.017 0.3299 0.3299
Loa Loa (eye worm) oxidoreductase 0.0193 0.4342 0.4258
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0193 0.4342 0.5
Schistosoma mansoni tyrosine kinase 0.017 0.3299 0.32
Trypanosoma brucei aldo-keto reductase, putative 0.0193 0.4342 0.5
Toxoplasma gondii aldose reductase, putative 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0193 0.4342 0.4258
Echinococcus granulosus epidermal growth factor receptor 0.017 0.3299 0.32
Loa Loa (eye worm) hypothetical protein 0.0193 0.4342 0.4258
Echinococcus multilocularis aldehyde reductase 0.0137 0.1786 0.1786
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Schistosoma mansoni tyrosine kinase 0.0169 0.3217 0.3117
Schistosoma mansoni aldo-keto reductase 0.0193 0.4342 0.4258
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0101 0.0145 0.0145
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0193 0.4342 0.4258
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Leishmania major aldo-keto reductase-like protein 0.0193 0.4342 0.5
Schistosoma mansoni aldo-keto reductase 0.0193 0.4342 0.4258
Echinococcus granulosus aldo keto reductase 0.0193 0.4342 0.4258
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Schistosoma mansoni tyrosine kinase 0.0169 0.3217 0.3117
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Schistosoma mansoni tyrosine kinase 0.0169 0.3217 0.3117
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Echinococcus multilocularis aldo keto reductase 0.0193 0.4342 0.4342
Echinococcus granulosus aldo keto reductase 0.0193 0.4342 0.4258
Entamoeba histolytica aldose reductase, putative 0.0193 0.4342 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Entamoeba histolytica aldose reductase, putative 0.0193 0.4342 0.5
Trypanosoma cruzi aldo-keto reductase 0.0193 0.4342 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0193 0.4342 0.4342
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Echinococcus multilocularis insulin receptor 0.0101 0.0145 0.0145
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0193 0.4342 0.4258
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0193 0.4342 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0193 0.4342 0.5
Onchocerca volvulus 0.0193 0.4342 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0193 0.4342 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0193 0.4342 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiproliferative activity against human Bel7402 cells after 72 hrs by sulforhodamine B assay ChEMBL. 21480626
IC50 (binding) > 50 uM Inhibition of pig brain tubulin polymerization by spectrophotometry ChEMBL. 21480626

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21480626

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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