Detailed information for compound 1039451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.296 | Formula: C20H21BrN2O3
  • H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CCNCc1coc(n1)c1ccc(cc1)Br)OC
  • InChi: 1S/C20H21BrN2O3/c1-24-18-7-8-19(25-2)15(11-18)9-10-22-12-17-13-26-20(23-17)14-3-5-16(21)6-4-14/h3-8,11,13,22H,9-10,12H2,1-2H3
  • InChiKey: SCUQVPKZTLAGLJ-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 multilocularis EGFP:Bcl2 fusion protein 0.0082 0.4891 0.4891
Echinococcus granulosus hexokinase 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.6815 0.6815
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.2115 0.2115
Loa Loa (eye worm) hypothetical protein 0.0053 0.3168 0.3168
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.2115 0.2115
Toxoplasma gondii hexokinase 0.0167 1 0.5
Echinococcus granulosus CREB binding protein 0.0086 0.5157 0.5157
Echinococcus granulosus CREB binding protein 0.0086 0.5157 0.5157
Schistosoma mansoni hypothetical protein 0.0035 0.2115 0.2115
Brugia malayi TAZ zinc finger family protein 0.0086 0.5157 0.5157
Echinococcus multilocularis hexokinase type 2 0.0167 1 1
Entamoeba histolytica hexokinase 1 0.0167 1 1
Echinococcus granulosus kelch ECH associated protein 1 like 0.0093 0.5581 0.5581
Echinococcus multilocularis kelch ECH associated protein 1 0.0093 0.5581 0.5581
Schistosoma mansoni hypothetical protein 0.0082 0.4891 0.4891
Echinococcus multilocularis CREB binding protein 0.0086 0.5157 0.5157
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0082 0.4891 0.4891
Leishmania major hexokinase, putative 0.0167 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.4891 0.4891
Echinococcus multilocularis kelch ECH associated protein 1 0.0093 0.5581 0.5581
Entamoeba histolytica hexokinase 2 0.0167 1 1
Brugia malayi Hexokinase family protein 0.0167 1 1
Echinococcus multilocularis Kelch repeat type 1 0.0093 0.5596 0.5596
Loa Loa (eye worm) hexokinase 0.0105 0.6267 0.6267
Brugia malayi Hexokinase family protein 0.0052 0.3082 0.3082
Treponema pallidum hexokinase (hxk) 0.0167 1 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.2115 0.2115
Schistosoma mansoni apoptosis regulator bax 0.0082 0.4891 0.4891
Brugia malayi Hexokinase family protein 0.0105 0.6267 0.6267
Plasmodium vivax hexokinase, putative 0.0167 1 0.5
Loa Loa (eye worm) hexokinase 0.0167 1 1
Onchocerca volvulus 0.0167 1 1
Echinococcus granulosus hexokinase 0.0167 1 1
Plasmodium falciparum hexokinase 0.0167 1 0.5
Leishmania major hexokinase, putative 0.0167 1 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.0082 0.4891 0.4891
Onchocerca volvulus 0.0167 1 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0082 0.4891 0.4891
Trypanosoma brucei hexokinase, putative 0.0167 1 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0082 0.4891 0.4891
Schistosoma mansoni hypothetical protein 0.0082 0.4891 0.4891
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0082 0.4891 0.4891
Echinococcus multilocularis hexokinase 0.0167 1 1
Loa Loa (eye worm) hexokinase 0.0167 1 1
Echinococcus granulosus hexokinase 0.0167 1 1
Echinococcus multilocularis hexokinase 0.0167 1 1
Trypanosoma cruzi hexokinase, putative 0.0167 1 0.5
Schistosoma mansoni CREB-binding protein 2 0.0086 0.5157 0.5157
Brugia malayi hypothetical protein 0.0035 0.2115 0.2115
Schistosoma mansoni hexokinase 0.0167 1 1
Echinococcus granulosus hexokinase type 2 0.0167 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3168 0.3168
Schistosoma mansoni hypothetical protein 0.0093 0.5596 0.5596
Schistosoma mansoni hypothetical protein 0.0082 0.4891 0.4891
Echinococcus multilocularis hexokinase 0.0167 1 1
Trypanosoma brucei hexokinase 0.0167 1 0.5
Echinococcus granulosus kelch ECH associated protein 1 like 0.0093 0.5581 0.5581
Loa Loa (eye worm) CBP-B 0.0086 0.5157 0.5157
Loa Loa (eye worm) hexokinase type II 0.0167 1 1
Onchocerca volvulus 0.0167 1 1
Echinococcus granulosus kelch ECH associated protein 1 0.0093 0.5581 0.5581
Trypanosoma cruzi hexokinase, putative 0.0167 1 0.5
Trypanosoma brucei hexokinase 0.0167 1 0.5
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0086 0.5157 0.5157
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0082 0.4891 0.4891
Brugia malayi hexokinase type II 0.0053 0.3168 0.3168
Loa Loa (eye worm) hexokinase 0.0052 0.3082 0.3082

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -7 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

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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