Detailed information for compound 1723337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.452 | Formula: C22H25N3O3
  • H donors: 0 H acceptors: 3 LogP: 5.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN1CCC(CC1)COc1nc2ccccc2c2c1cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C22H25N3O3/c1-2-11-24-12-9-16(10-13-24)15-28-22-20-14-17(25(26)27)7-8-18(20)19-5-3-4-6-21(19)23-22/h3-8,14,16H,2,9-13,15H2,1H3
  • InChiKey: KBHQBSZLMFREBP-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
Loa Loa (eye worm) hypothetical protein 0.0097 0.0766 0.1993
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0109 0.0925 0.2793
Plasmodium vivax histone deacetylase 2, putative 0.0097 0.0766 0.2312
Echinococcus multilocularis histone deacetylase 6 0.0097 0.0766 0.0766
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0109 0.0925 0.2129
Brugia malayi Histone deacetylase family protein 0.0097 0.0766 0.1762
Leishmania major histone deacetylase, putative 0.0292 0.3311 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.0423 0.0423
Schistosoma mansoni histone deacetylase hda2 0.0097 0.0766 0.2312
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0109 0.0925 0.0925
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.0766 0.2312
Leishmania major histone deacetylase, putative 0.0097 0.0766 0.2312
Brugia malayi Histone deacetylase 1 0.0292 0.3311 0.7623
Echinococcus granulosus histone deacetylase 8 0.0097 0.0766 0.1762
Toxoplasma gondii histone deacetylase HDAC5 0.0097 0.0766 0.2312
Plasmodium vivax histone deacetylase, putative 0.0097 0.0766 0.2312
Loa Loa (eye worm) histone deacetylase 3 0.0292 0.3311 0.8618
Toxoplasma gondii histone deacetylase HDAC4 0.0097 0.0766 0.2312
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0423 0.1102
Onchocerca volvulus Histone deacetylase 10 homolog 0.0097 0.0766 0.1762
Echinococcus granulosus histone deacetylase 3 0.0292 0.3311 0.7623
Loa Loa (eye worm) histone deacetylase 11 0.0097 0.0766 0.1993
Trypanosoma brucei Aminopeptidase M1, putative 0.0109 0.0925 0.2793
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0109 0.0925 0.2129
Trypanosoma brucei histone deacetylase 2 0.0097 0.0766 0.2312
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0109 0.0925 0.0925
Brugia malayi hypothetical protein 0.0109 0.0925 0.2129
Brugia malayi histone deacetylase 1 (HD1) 0.0292 0.3311 0.7623
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0109 0.0925 0.2793
Loa Loa (eye worm) peptidase family M1 containing protein 0.03 0.3419 0.8898
Brugia malayi histone deacetylase 11 0.0097 0.0766 0.1762
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0071 0.0423 0.1278
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Loa Loa (eye worm) histone deacetylase 1 0.0292 0.3311 0.8618
Echinococcus multilocularis histone deacetylase 1 0.0292 0.3311 0.3311
Trypanosoma brucei histone deacetylase, putative 0.0097 0.0766 0.2312
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0109 0.0925 0.2793
Loa Loa (eye worm) hypothetical protein 0.0262 0.2917 0.7593
Brugia malayi Histone deacetylase family protein 0.0097 0.0766 0.1762
Plasmodium falciparum histone deacetylase 2 0.0097 0.0766 0.2312
Onchocerca volvulus 0.0109 0.0925 0.2129
Echinococcus multilocularis aminopeptidase N 0.0371 0.4343 0.4343
Trypanosoma cruzi histone deacetylase 1, putative 0.0292 0.3311 1
Schistosoma mansoni histone deacetylase hda2 0.0097 0.0766 0.2312
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0109 0.0925 0.2793
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0109 0.0925 0.2129
Schistosoma mansoni histone deacetylase 0.0292 0.3311 1
Leishmania major histone deacetylase, putative 0.0292 0.3311 1
Echinococcus multilocularis histone deacetylase 6 0.0097 0.0766 0.0766
Trypanosoma cruzi aminopeptidase, putative 0.0109 0.0925 0.2793
Echinococcus granulosus histone deacetylase 1 0.0292 0.3311 0.7623
Echinococcus granulosus histone deacetylase 6 0.0097 0.0766 0.1762
Mycobacterium ulcerans aminopeptidase N PepN 0.0109 0.0925 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0423 0.1102
Leishmania major histone deacetylase, putative 0.0097 0.0766 0.2312
Plasmodium vivax histone deacetylase, putative 0.0097 0.0766 0.2312
Plasmodium vivax histone deacetylase 1, putative 0.0292 0.3311 1
Echinococcus granulosus histone deacetylase 0.0097 0.0766 0.1762
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.3311 0.8618
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0109 0.0925 0.0925
Loa Loa (eye worm) histone deacetylase 7A 0.0097 0.0766 0.1993
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0109 0.0925 0.2793
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.0766 0.2312
Echinococcus multilocularis histone deacetylase 7 0.0097 0.0766 0.0766
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0109 0.0925 0.2793
Echinococcus multilocularis histone deacetylase 6 0.0097 0.0766 0.0766
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0109 0.0925 0.2793
Schistosoma mansoni histone deacetylase 4 5 0.0097 0.0766 0.2312
Echinococcus multilocularis histone deacetylase 3 0.0292 0.3311 0.3311
Toxoplasma gondii histone deacetylase HDAC1 0.0097 0.0766 0.2312
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0109 0.0925 0.0925
Trypanosoma brucei histone deacetylase 4 0.0097 0.0766 0.2312
Trichomonas vaginalis histone deacetylase, putative 0.0292 0.3311 1
Echinococcus granulosus histone deacetylase 6 0.0097 0.0766 0.1762
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0292 0.3311 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0109 0.0925 0.0925
Schistosoma mansoni histone deacetylase 0.0292 0.3311 1
Plasmodium falciparum histone deacetylase, putative 0.0097 0.0766 0.2312
Trypanosoma brucei histone deacetylase 1 0.0292 0.3311 1
Toxoplasma gondii histone deacetylase HDAC3 0.0292 0.3311 1
Schistosoma mansoni histone deacetylase 4 5 0.0097 0.0766 0.2312
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0071 0.0423 0.1278
Trypanosoma cruzi Aminopeptidase M1, putative 0.0109 0.0925 0.2793
Echinococcus granulosus histone deacetylase 6 0.0097 0.0766 0.1762
Trypanosoma cruzi histone deacetylase 1, putative 0.0292 0.3311 1
Toxoplasma gondii histone deacetylase HDAC2 0.0292 0.3311 1
Echinococcus multilocularis histone deacetylase 8 0.0097 0.0766 0.0766
Loa Loa (eye worm) aminopeptidase N 0.0109 0.0925 0.2407
Onchocerca volvulus 0.0371 0.4343 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0109 0.0925 0.0925
Brugia malayi histone deacetylase 3 (HD3) 0.0292 0.3311 0.7623
Echinococcus granulosus aminopeptidase N 0.0371 0.4343 1
Echinococcus multilocularis histone deacetylase 0.0097 0.0766 0.0766
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0109 0.0925 0.2793
Schistosoma mansoni histone deacetylase 1 2 3 0.0097 0.0766 0.2312
Brugia malayi Peptidase family M1 containing protein 0.0371 0.4343 1
Entamoeba histolytica histone deacetylase, putative 0.0292 0.3311 1
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.0766 0.2312
Plasmodium falciparum histone deacetylase 1 0.0292 0.3311 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0292 0.3311 1
Trypanosoma brucei histone deacetylase 3 0.0097 0.0766 0.2312
Trypanosoma brucei Aminopeptidase M1, putative 0.0109 0.0925 0.2793
Loa Loa (eye worm) histone deacetylase 0.0097 0.0766 0.1993
Echinococcus granulosus histone deacetylase 7 0.0097 0.0766 0.1762
Brugia malayi Peptidase family M1 containing protein 0.0109 0.0925 0.2129
Giardia lamblia Histone deacetylase 0.0292 0.3311 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.0766 0.2312
Loa Loa (eye worm) hypothetical protein 0.0333 0.3842 1
Trypanosoma cruzi histone deacetylase, putative 0.0097 0.0766 0.2312
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0292 0.3311 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0109 0.0925 0.2129

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes at 10 nM ChEMBL. 23102207
Inhibition (binding) = 54 % Displacement of [3H]GR113808 from 5HT4R in guinea pig striatal membranes at 1 uM ChEMBL. 23102207
Ki (binding) Displacement of [3H]GR113808 from human recombinant 5HT4R expressed in HEK293T cells ChEMBL. 23102207

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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