Detailed information for compound 990463

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.486 | Formula: C22H30N2O
  • H donors: 1 H acceptors: 0 LogP: 4.72 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNCCCOc1ccc2c(c1)CCCN2Cc1ccccc1
  • InChi: 1S/C22H30N2O/c1-2-13-23-14-7-16-25-21-11-12-22-20(17-21)10-6-15-24(22)18-19-8-4-3-5-9-19/h3-5,8-9,11-12,17,23H,2,6-7,10,13-16,18H2,1H3
  • InChiKey: DXSLIZRQYNFKEO-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
Entamoeba histolytica hypothetical protein 0.0037 0.2079 0.5
Schistosoma mansoni hypothetical protein 0 0.000002044 0.000002044
Echinococcus granulosus ectoderm neural cortex protein 1 0 0.000002044 0.000002044
Mycobacterium ulcerans bacterioferritin BfrA 0.0009 0.0467 0.5
Echinococcus granulosus carbonic anhydrase 0.0083 0.4689 0.4689
Echinococcus granulosus kelch ECH associated protein 1 like 0.0097 0.5486 0.5486
Echinococcus multilocularis kelch protein 3 0 0.000002044 0.000002044
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0083 0.4689 0.4689
Schistosoma mansoni ferritin 0.0009 0.0467 0.0467
Schistosoma mansoni ferritin light chain 0.0009 0.0467 0.0467
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0083 0.4689 0.4689
Echinococcus granulosus kelch protein 3 0 0.000002044 0.000002044
Echinococcus multilocularis Kelch repeat type 1 0.0097 0.5502 0.5502
Loa Loa (eye worm) hypothetical protein 0.0083 0.4689 0.4689
Schistosoma mansoni ferritin light chain 0.0009 0.0467 0.0467
Echinococcus granulosus kelch ECH associated protein 1 like 0.0097 0.5486 0.5486
Echinococcus multilocularis ferritin 0.0009 0.0467 0.0467
Entamoeba histolytica hypothetical protein 0.0037 0.2079 0.5
Schistosoma mansoni ferritin 0.0009 0.0467 0.0467
Schistosoma mansoni ferritin 0.0009 0.0467 0.0467
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0176 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0176 1 1
Toxoplasma gondii hypothetical protein 0.0083 0.4689 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0.0467 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0083 0.4689 0.4689
Echinococcus multilocularis carbonic anhydrase 0.0083 0.4689 0.4689
Echinococcus granulosus kelch protein 18 0 0.000002044 0.000002044
Brugia malayi hypothetical protein 0.0037 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0083 0.4689 0.4689
Plasmodium falciparum carbonic anhydrase 0.0083 0.4689 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0009 0.0467 0.5
Schistosoma mansoni ferritin 0.0009 0.0467 0.0467
Echinococcus granulosus ferritin 0.0009 0.0467 0.0467
Schistosoma mansoni hypothetical protein 0.0037 0.2079 0.2079
Schistosoma mansoni carbonic anhydrase 0.0083 0.4689 0.4689
Trypanosoma brucei carbonic anhydrase-like protein 0.0176 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.2079 0.2079
Treponema pallidum bacterioferrin (TpF1) 0.0009 0.0467 0.5
Echinococcus granulosus carbonic anhydrase 0.0083 0.4689 0.4689
Leishmania major carbonic anhydrase-like protein 0.0176 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.0083 0.4689 0.4689
Schistosoma mansoni hypothetical protein 0.0097 0.5502 0.5502
Schistosoma mansoni hypothetical protein 0 0.000002044 0.000002044
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0083 0.4689 0.4689
Schistosoma mansoni hypothetical protein 0 0.000002044 0.000002044
Echinococcus granulosus carbonic anhydrase 0.0083 0.4689 0.4689
Echinococcus granulosus kelch protein 12 0 0.000002044 0.000002044
Entamoeba histolytica hypothetical protein 0.0037 0.2079 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0083 0.4689 0.4689
Echinococcus multilocularis expressed protein 0.0009 0.0467 0.0467
Echinococcus multilocularis ectoderm neural cortex protein 1 0 0.000002044 0.000002044
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.2079 0.2079
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0083 0.4689 0.4689
Echinococcus multilocularis carbonic anhydrase II 0.0176 1 1
Trichomonas vaginalis ferritin, putative 0.0009 0.0467 0.5
Echinococcus multilocularis kelch ECH associated protein 1 0.0097 0.5486 0.5486
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0009 0.0467 0.5
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0009 0.0467 0.5
Echinococcus granulosus kelch ECH associated protein 1 0.0097 0.5486 0.5486
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0176 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.0083 0.4689 0.4689
Echinococcus multilocularis kelch ECH associated protein 1 0.0097 0.5486 0.5486
Loa Loa (eye worm) carbonic anhydrase 3 0.0176 1 1
Echinococcus granulosus expressed protein 0.0009 0.0467 0.0467
Mycobacterium ulcerans bacterioferritin BfrB 0.0009 0.0467 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0176 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.0176 1 1
Schistosoma mansoni hypothetical protein 0 0.000002044 0.000002044
Schistosoma mansoni carbonic anhydrase-related 0.0083 0.4689 0.4689
Schistosoma mansoni apoferritin-2 0.0009 0.0467 0.0467
Echinococcus multilocularis kelch protein 12 0 0.000002044 0.000002044
Echinococcus multilocularis kelch protein 18 0 0.000002044 0.000002044
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.2079 0.2079
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0176 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.4689 0.4689
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0083 0.4689 0.4689
Entamoeba histolytica hypothetical protein 0.0037 0.2079 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.4689 0.4689
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0176 1 1
Schistosoma mansoni apoferritin-2 0.0009 0.0467 0.0467
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0083 0.4689 0.4689

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 5.62 % Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor at 1 uM ChEMBL. 19081260
Inhibition (binding) = 16.18 % Displacement of [125I]iodocyanopindolol from human adrenergic beta-3 receptor at 10 uM ChEMBL. 19081260

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

1 literature reference was collected for this gene.

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