Detailed information for compound 146717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 288.388 | Formula: C16H24N4O
  • H donors: 3 H acceptors: 0 LogP: 1.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C(NCC1CCc2c(O1)cccc2)CCNC1=NCCN1
  • InChi: 1S/C16H24N4O/c1-2-5-15-13(4-1)6-7-14(21-15)12-17-8-3-9-18-16-19-10-11-20-16/h1-2,4-5,14,17H,3,6-12H2,(H2,18,19,20)
  • InChiKey: HBRJBAGDRHEREJ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled Starlite/ChEMBL No references
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_133680 All targets in OG5_133680
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133680 All targets in OG5_133680
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249

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
Trypanosoma cruzi aldo/keto reductase, putative 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Leishmania major aldo-keto reductase-like protein 0.023 0.6741 1
Schistosoma mansoni pol-related 0.023 0.6741 1
Onchocerca volvulus 0.023 0.6741 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0067 0.0718 0.0718
Loa Loa (eye worm) oxidoreductase 0.023 0.6741 0.6741
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus multilocularis serotonin receptor 0.0153 0.3898 0.5782
Loa Loa (eye worm) hypothetical protein 0.023 0.6741 0.6741
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0067 0.0718 0.1065
Plasmodium falciparum aldehyde reductase, putative 0.0067 0.0718 0.5
Echinococcus multilocularis aldo keto reductase 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Echinococcus granulosus hypothetical protein 0.023 0.6741 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.3898 0.3898
Plasmodium vivax aldehyde reductase, putative 0.0067 0.0718 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Echinococcus granulosus aldehyde reductase 0.0163 0.4285 0.6357
Mycobacterium ulcerans oxidoreductase 0.023 0.6741 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.6741 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0067 0.0718 0.1065
Mycobacterium leprae Conserved hypothetical protein 0.0163 0.4285 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0067 0.0718 0.1065
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Trypanosoma brucei prostaglandin f synthase 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.3898 0.5782
Leishmania major prostaglandin f synthase, putative 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0067 0.0718 0.1065
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Onchocerca volvulus 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Onchocerca volvulus 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.3898 0.3898
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.6741 1
Schistosoma mansoni potassium channel beta 0.0067 0.0718 0.1065
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.6741 1
Giardia lamblia Aldose reductase 0.023 0.6741 0.5
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0067 0.0718 0.5
Plasmodium falciparum aldo-keto reductase, putative 0.0067 0.0718 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.023 0.6741 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.6741 1
Entamoeba histolytica aldose reductase, putative 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Schistosoma mansoni aldo-keto reductase 0.023 0.6741 1
Echinococcus multilocularis serotonin receptor 0.0153 0.3898 0.5782
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.3898 0.5782
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Schistosoma mansoni aldo-keto reductase 0.023 0.6741 1
Mycobacterium tuberculosis Probable oxidoreductase 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Entamoeba histolytica aldose reductase, putative 0.023 0.6741 1
Loa Loa (eye worm) oxidoreductase 0.023 0.6741 0.6741
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Loa Loa (eye worm) oxidoreductase 0.023 0.6741 0.6741
Entamoeba histolytica aldose reductase, putative 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase 0.023 0.6741 1
Loa Loa (eye worm) oxidoreductase 0.023 0.6741 0.6741
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase 0.023 0.6741 1
Brugia malayi NADH-dependent xylose reductase 0.0067 0.0718 0.1065
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase 0.023 0.6741 1
Trypanosoma brucei aldo-keto reductase, putative 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Trichomonas vaginalis aldo-keto reductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldehyde reductase 0.0163 0.4285 0.6357
Onchocerca volvulus 0.023 0.6741 1
Onchocerca volvulus 0.023 0.6741 1
Giardia lamblia Aldose reductase 0.023 0.6741 0.5
Trypanosoma cruzi aldo-keto reductase 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase 0.023 0.6741 1
Toxoplasma gondii aldose reductase, putative 0.023 0.6741 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.023 0.6741 1
Loa Loa (eye worm) oxidoreductase 0.023 0.6741 0.6741
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.023 0.6741 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase 0.023 0.6741 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.023 0.6741 1
Onchocerca volvulus 0.023 0.6741 1
Trichomonas vaginalis aldo/keto reductase, putative 0.023 0.6741 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.023 0.6741 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.0000000315 M Effective dose required to induce constriction of dog saphenous vein segments ChEMBL. No reference
IC50 (binding) = 7.9 Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells ChEMBL. No reference
IC50 (binding) = 8.2 Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra ChEMBL. No reference
Log IC50 (binding) = 7.9 Ability to bind to 5-hydroxytryptamine 1A receptor from cloned human expressed in Ha7 cells ChEMBL. No reference
Log IC50 (binding) = 8.2 Ability to bind to 5-hydroxytryptamine 1D receptor of calf substantia nigra 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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