Detailed information for compound 36163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 291.347 | Formula: C18H17N3O
  • H donors: 2 H acceptors: 1 LogP: 1.8 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CN=C(C=C1)c1[nH]c2c(c1C1=CCNCC1)cccc2
  • InChi: 1S/C18H17N3O/c22-13-5-6-16(20-11-13)18-17(12-7-9-19-10-8-12)14-3-1-2-4-15(14)21-18/h1-7,19,21H,8-11H2
  • InChiKey: GJJOOYJPIMOZSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
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
Schistosoma mansoni 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
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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum pfs protein (pfs) 0.0275 0.106 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0275 0.106 0.106
Plasmodium falciparum purine nucleoside phosphorylase 0.0275 0.106 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0275 0.106 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0275 0.106 0.5
Loa Loa (eye worm) uridine phosphorylase 0.0275 0.106 0.1382
Echinococcus multilocularis uridine phosphorylase 1 0.0275 0.106 0.106
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1326 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0275 0.106 0.5
Chlamydia trachomatis AMP nucleosidase 0.0275 0.106 0.5
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1051 0.7665 0.7665
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1326 1 1
Loa Loa (eye worm) hypothetical protein 0.1051 0.7665 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1326 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0275 0.106 0.106
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0275 0.106 0.106
Treponema pallidum uridine phosphorylase (udp) 0.0275 0.106 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1326 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1326 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0275 0.106 0.106
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0275 0.106 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Toxoplasma gondii phosphorylase family protein 0.0275 0.106 0.5
Toxoplasma gondii phosphorylase family protein 0.0275 0.106 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0275 0.106 0.5
Schistosoma mansoni uridine phosphorylase 0.0275 0.106 0.106
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1326 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1326 1 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0275 0.106 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Trypanosoma brucei uridine phosphorylase 0.0275 0.106 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1326 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0275 0.106 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0275 0.106 0.106
Echinococcus multilocularis purine nucleoside phosphorylase 0.1051 0.7665 0.7665
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0275 0.106 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.0275 0.106 0.106
Echinococcus multilocularis purine nucleoside phosphorylase 0.1051 0.7665 0.7665
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Entamoeba histolytica hypothetical protein 0.0275 0.106 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0275 0.106 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0275 0.106 0.1382
Schistosoma mansoni uridine phosphorylase 0.0275 0.106 0.106
Echinococcus granulosus purine nucleoside phosphorylase 0.1326 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0275 0.106 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0275 0.106 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1326 1 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0275 0.106 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -5.82 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799
Log Ki (binding) = 5.82 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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