Detailed information for compound 890219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.308 | Formula: C21H21BrN2O
  • H donors: 2 H acceptors: 1 LogP: 4.68 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)C1Nc2ccccc2N=C2C1=C(O)CC(C2)(C)C
  • InChi: 1S/C21H21BrN2O/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(22)10-13)24-16-9-4-3-8-15(16)23-17/h3-10,20,24-25H,11-12H2,1-2H3
  • InChiKey: IMWUKNRSDWRTAC-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
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0117 0.0247 0.0248
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0396 0.2209 0.2209
Echinococcus multilocularis Niemann Pick C1 protein 0.0396 0.2209 0.347
Loa Loa (eye worm) acetylcholinesterase 1 0.0149 0.0471 0.0616
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0961 0.6185 0.6185
Echinococcus granulosus carboxylesterase 5A 0.0149 0.0471 0.0616
Echinococcus multilocularis sterol regulatory element binding protein 0.0396 0.2209 0.347
Echinococcus granulosus microsomal glutathione S transferase 3 0.0345 0.1849 0.2879
Echinococcus multilocularis protein dispatched 1 0.0396 0.2209 0.347
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0961 0.6185 1
Loa Loa (eye worm) hypothetical protein 0.013 0.0338 0.0397
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0451 0.2597 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0345 0.1849 0.2879
Schistosoma mansoni patched 1 0.0396 0.2209 0.2209
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 0.1495 0.1979
Mycobacterium ulcerans short chain dehydrogenase 0.0837 0.5316 0.8466
Echinococcus multilocularis carboxylesterase 5A 0.0149 0.0471 0.0616
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0405 0.0115
Echinococcus granulosus sterol regulatory element binding protein 0.0396 0.2209 0.347
Echinococcus multilocularis prolyl endopeptidase 0.013 0.0338 0.0397
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0396 0.2209 0.347
Onchocerca volvulus Prolyl endopeptidase homolog 0.013 0.0338 1
Echinococcus multilocularis acetylcholinesterase 0.0149 0.0471 0.0616
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.0516 0.0539
Echinococcus granulosus prolyl endopeptidase 0.013 0.0338 0.0397
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0961 0.6185 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0451 0.2597 1
Echinococcus multilocularis acetylcholinesterase 0.0149 0.0471 0.0616
Mycobacterium ulcerans carboxylesterase, LipT 0.0177 0.0669 0.027
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.0405 0.0115
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0961 0.6185 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0961 0.6185 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0961 0.6185 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0451 0.2597 0.5
Toxoplasma gondii MAPEG family protein 0.0345 0.1849 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.013 0.0338 0.0338
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.1495 0.1979
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0149 0.0471 0.0471
Loa Loa (eye worm) hypothetical protein 0.0149 0.0471 0.0616
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0405 0.0115
Schistosoma mansoni lipoxygenase 0.0117 0.0247 0.0247
Echinococcus granulosus acetylcholinesterase 0.0149 0.0471 0.0616
Echinococcus granulosus Protein patched homolog 1 0.0396 0.2209 0.347
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0451 0.2597 1
Schistosoma mansoni peroxidasin 0.0095 0.0096 0.0096
Echinococcus multilocularis protein patched 0.0396 0.2209 0.347
Brugia malayi Carboxylesterase family protein 0.0149 0.0471 0.0616
Loa Loa (eye worm) hypothetical protein 0.0149 0.0471 0.0616
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0961 0.6185 1
Echinococcus granulosus Niemann Pick C1 protein 0.0396 0.2209 0.347
Loa Loa (eye worm) carboxylesterase 0.0149 0.0471 0.0616
Loa Loa (eye worm) hypothetical protein 0.0961 0.6185 1
Echinococcus granulosus acetylcholinesterase 0.0149 0.0471 0.0616
Brugia malayi Carboxylesterase family protein 0.0149 0.0471 0.0616
Schistosoma mansoni peroxidasin 0.0095 0.0096 0.0096
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0117 0.0247 0.0248
Brugia malayi prolyl oligopeptidase family protein 0.013 0.0338 0.0397
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.1495 0.1979
Mycobacterium tuberculosis Probable oxidoreductase 0.0837 0.5316 1
Leishmania major mitochondrial DNA polymerase beta 0.0294 0.1495 0.1979
Schistosoma mansoni microsomal glutathione s-transferase 0.0345 0.1849 0.1849
Brugia malayi CHE-14 protein 0.0396 0.2209 0.347
Mycobacterium tuberculosis Carboxylesterase LipT 0.0177 0.0669 0.0841
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0961 0.6185 1
Loa Loa (eye worm) hypothetical protein 0.0396 0.2209 0.347
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0961 0.6185 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.013 0.0338 0.0338

Activities

No activities found for this compound.

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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