Detailed information for compound 929623

Basic information

Technical information
  • TDR Targets ID: 929623
  • Name: 1-methyl-4-[6-[3-methyl-2-[3-methyl-5-(4-phen ylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]pi perazine
  • MW: 523.712 | Formula: C33H41N5O
  • H donors: 0 H acceptors: 2 LogP: 6.39 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)CCCCCCOc1cccc(c1n1c(C)nnc1c1ccc(cc1)c1ccccc1)C
  • InChi: 1S/C33H41N5O/c1-26-12-11-15-31(39-25-10-5-4-9-20-37-23-21-36(3)22-24-37)32(26)38-27(2)34-35-33(38)30-18-16-29(17-19-30)28-13-7-6-8-14-28/h6-8,11-19H,4-5,9-10,20-25H2,1-3H3
  • InChiKey: WYFKUBJWMBRINL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1a receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial inner membrane protein homolog Vasopressin V2 receptor   371 aa 332 aa 24.1 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Echinococcus granulosus neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Onchocerca volvulus Phospholipase d-related homolog Vasopressin V2 receptor   371 aa 336 aa 19.0 %
Echinococcus granulosus allatostatin A receptor Vasopressin V2 receptor   371 aa 361 aa 23.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Vasopressin V1a receptor   424 aa 348 aa 21.6 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus multilocularis neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus multilocularis allatostatin A receptor Vasopressin V2 receptor   371 aa 362 aa 23.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Vasopressin V2 receptor   371 aa 309 aa 21.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Vasopressin V1a receptor   424 aa 373 aa 24.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hexokinase type 2 0.0666 1 1
Brugia malayi Hexokinase family protein 0.0418 0.5858 0.5858
Loa Loa (eye worm) hypothetical protein 0.0149 0.1371 0.1371
Loa Loa (eye worm) thymidylate synthase 0.043 0.6054 0.6054
Onchocerca volvulus 0.0666 1 1
Plasmodium falciparum hexokinase 0.0666 1 1
Schistosoma mansoni hexokinase 0.0666 1 1
Trypanosoma brucei hexokinase 0.0666 1 1
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0069 0.0043 0.0043
Plasmodium vivax hexokinase, putative 0.0666 1 1
Brugia malayi Hexokinase family protein 0.0206 0.2324 0.2324
Echinococcus multilocularis hexokinase 0.0666 1 1
Trypanosoma cruzi hexokinase, putative 0.0666 1 1
Schistosoma mansoni jumonji domain containing protein 0.0259 0.3213 0.3213
Loa Loa (eye worm) hypothetical protein 0.0212 0.2419 0.2419
Echinococcus granulosus jumonji domain containing protein 0.0082 0.0256 0.0256
Toxoplasma gondii hexokinase 0.0666 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0299 0.3876 0.3876
Echinococcus granulosus hexokinase 0.0666 1 1
Echinococcus granulosus hexokinase 0.0666 1 1
Brugia malayi hypothetical protein 0.0204 0.2295 0.2295
Echinococcus multilocularis hexokinase type 2 0.0666 1 1
Echinococcus granulosus hexokinase 0.0666 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.043 0.6054 0.5
Echinococcus multilocularis hexokinase 0.0666 1 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.009 0.0383 0.0383
Echinococcus multilocularis jumonji domain containing protein 0.0082 0.0256 0.0256
Loa Loa (eye worm) hexokinase 0.0666 1 1
Entamoeba histolytica hexokinase 1 0.0666 1 0.5
Echinococcus granulosus lysine specific demethylase 6a 0.009 0.0383 0.0383
Loa Loa (eye worm) hypothetical protein 0.009 0.0383 0.0383
Loa Loa (eye worm) hexokinase 0.0206 0.2324 0.2324
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.043 0.6054 0.6054
Loa Loa (eye worm) jmjC domain-containing protein 0.018 0.1885 0.1885
Echinococcus multilocularis hexokinase 0.0666 1 1
Onchocerca volvulus 0.0666 1 1
Echinococcus multilocularis thymidylate synthase 0.043 0.6054 0.6054
Leishmania major hexokinase, putative 0.0666 1 1
Loa Loa (eye worm) hexokinase 0.0666 1 1
Onchocerca volvulus 0.043 0.6054 0.0473
Treponema pallidum hexokinase (hxk) 0.0666 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Loa Loa (eye worm) hexokinase 0.0418 0.5858 0.5858
Onchocerca volvulus 0.0666 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.018 0.1885 0.1885
Trichomonas vaginalis conserved hypothetical protein 0.0204 0.2295 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 0.2419 0.2419
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0299 0.3876 0.3876
Loa Loa (eye worm) hypothetical protein 0.0454 0.6466 0.6466
Trypanosoma brucei hexokinase, putative 0.0666 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.018 0.1885 0.1885
Echinococcus multilocularis lysine specific demethylase 6a 0.009 0.0383 0.0383
Brugia malayi jmjC domain containing protein 0.018 0.1885 0.1885
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Brugia malayi Hexokinase family protein 0.0666 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0177 0.1842 0.1842
Loa Loa (eye worm) jmjC domain-containing protein 0.0122 0.0919 0.0919
Brugia malayi thymidylate synthase 0.043 0.6054 0.6054
Brugia malayi jmjC domain containing protein 0.009 0.0383 0.0383
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0069 0.0043 0.0043
Mycobacterium ulcerans thymidylate synthase 0.043 0.6054 0.5
Entamoeba histolytica hexokinase 2 0.0666 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Loa Loa (eye worm) hexokinase type II 0.0666 1 1
Echinococcus granulosus thymidylate synthase 0.043 0.6054 0.6054
Brugia malayi jmjC domain containing protein 0.0299 0.3876 0.3876
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0204 0.2295 0.2295
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Brugia malayi hexokinase type II 0.0212 0.2419 0.2419
Leishmania major hexokinase, putative 0.0666 1 1
Trypanosoma cruzi hexokinase, putative 0.0666 1 1
Trypanosoma brucei hexokinase 0.0666 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.043 0.6054 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.043 0.6054 0.6054
Echinococcus granulosus lysine specific demethylase 5A 0.018 0.1885 0.1885

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.46 nM Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]-AVP as radioligand ChEMBL. 12036368
Ki (binding) = 102 nM Binding affinity at Vasopressin V1a receptor, performed using [3H]-AVP on rat liver ChEMBL. 12036368
Ki (binding) = 11700 nM Binding affinity at Vasopressin V2 receptor, performed using [3H]-AVP on rat kidney ChEMBL. 12036368
Ki (binding) = 14400 nM Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]-AVP as radioligand ChEMBL. 12036368
Ratio (binding) = 110 Selectivity ratio (Ki) of affinity at rat Vasopressin V2 receptor to that of rat Vasopressin V1a receptor ChEMBL. 12036368

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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