Detailed information for compound 1567257

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.497 | Formula: C22H28N6O
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(/c1ccccn1)\NCCCN1CCN(CC1)c1ccccc1OCC
  • InChi: 1S/C22H28N6O/c1-2-29-21-10-4-3-9-20(21)28-16-14-27(15-17-28)13-7-12-25-22(26-18-23)19-8-5-6-11-24-19/h3-6,8-11H,2,7,12-17H2,1H3,(H,25,26)
  • InChiKey: NHUMMWMTKRGTLW-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
Rattus norvegicus Dopamine D1 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
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
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
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
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 japonicum expressed 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
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 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D1 receptor   446 aa 366 aa 35.2 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D1 receptor   446 aa 373 aa 25.5 %
Onchocerca volvulus Dopamine D1 receptor   446 aa 357 aa 21.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Dopamine D1 receptor   446 aa 394 aa 29.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 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 granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Dopamine D1 receptor   446 aa 407 aa 33.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Loa Loa (eye worm) hypothetical protein Dopamine D1 receptor   446 aa 370 aa 24.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0024 0.0809 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0024 0.0809 0.0626
Giardia lamblia Hypothetical protein 0.0021 0.0626 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0024 0.0809 0.0809
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0012 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0024 0.0809 0.5
Brugia malayi flavodoxin family protein 0.0024 0.0809 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0024 0.0809 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0024 0.0809 1
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0012 0.0012 0.0012
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0024 0.0809 0.5
Plasmodium vivax unspecified product 0.0101 0.6049 0.9176
Echinococcus multilocularis serotonin receptor 0.0159 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0012 0 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0024 0.0809 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0024 0.0809 1
Chlamydia trachomatis sulfite reductase 0.0015 0.0195 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0024 0.0809 0.5
Echinococcus multilocularis serotonin receptor 0.0159 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0024 0.0809 0.0626
Schistosoma mansoni biogenic amine (5HT) receptor 0.0159 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0024 0.0809 0.0626
Plasmodium vivax unspecified product 0.0108 0.6536 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0015 0.0195 0.0195
Leishmania major p450 reductase, putative 0.0024 0.0809 1
Trypanosoma cruzi p450 reductase, putative 0.0024 0.0809 0.5
Plasmodium falciparum cysteine proteinase falcipain 1 0.0108 0.6536 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0024 0.0809 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0024 0.0809 0.0626
Brugia malayi FAD binding domain containing protein 0.0024 0.0809 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0024 0.0809 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0024 0.0809 0.0626
Giardia lamblia Nitric oxide synthase, inducible 0.0021 0.0626 0.5
Plasmodium vivax vivapain-1 0.0108 0.6536 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0024 0.0809 0.0309
Loa Loa (eye worm) hypothetical protein 0.0024 0.0809 0.0626

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) Displacement of [3H]mesulergine from Sprague-Dawley rat brain cortex serotonin 5-HT2C receptor after 15 mins by liquid scintillation counting in presence of 5-HT2A blocker, spiperone ChEMBL. 22133459
Ki (binding) = 17.2 nM Displacement of [3H]-8-OH-DPAT from Sprague-Dawley rat brain cortex serotonin 5-HT1A receptor after 30 mins by liquid scintillation counting ChEMBL. 22133459
Ki (binding) = 52.4 nM Displacement of [3H]SCH-23390 from rat corpora striatum dopamine D1 receptor after 15 mins by liquid scintillation counting ChEMBL. 22133459
Ki (binding) = 2730 nM Displacement of [3H]ketanserin from Sprague-Dawley rat brain cortex serotonin 5-HT2A receptor after 15 mins by liquid scintillation counting ChEMBL. 22133459
Ki (binding) > 10000 nM Displacement of [3H]spiperone from rat corpora striatum dopamine D2 receptor after 15 mins by liquid scintillation counting ChEMBL. 22133459

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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