Detailed information for compound 1568886

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.899 | Formula: C16H24ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 2.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N2CCCC2C(=O)N1CCCCNCCc1cccs1.Cl
  • InChi: 1S/C16H23N3O2S.ClH/c20-15-14-6-3-11-18(14)16(21)19(15)10-2-1-8-17-9-7-13-5-4-12-22-13;/h4-5,12,14,17H,1-3,6-11H2;1H
  • InChiKey: WUMXGJKQTWAZBV-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
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 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 ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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 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
Schistosoma japonicum expressed protein 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

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0058 0.3312 1
Trypanosoma cruzi p450 reductase, putative 0.0026 0.0936 0.5
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0058 0.3312 0.3165
Trichomonas vaginalis conserved hypothetical protein 0.0023 0.0694 0.0446
Echinococcus multilocularis serotonin receptor 0.015 1 1
Entamoeba histolytica ornithine decarboxylase, putative 0.0058 0.3312 0.5
Leishmania major p450 reductase, putative 0.0026 0.0936 0.0828
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.7649 0.7597
Echinococcus multilocularis serotonin receptor 0.015 1 1
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0058 0.3312 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0058 0.3312 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0023 0.0721 0.0545
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0026 0.0936 0.0828
Giardia lamblia Ornithine decarboxylase 0.0058 0.3312 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0026 0.0936 0.0828
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0058 0.3312 1
Leishmania major ornithine decarboxylase, putative 0.0058 0.3312 1
Schistosoma mansoni cytochrome P450 reductase 0.0026 0.0936 0.0936
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0026 0.0936 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.7649 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0016 0.0214 0.0214
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0058 0.3312 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0026 0.0936 0.5
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0058 0.3312 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0026 0.0936 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0026 0.0936 0.0737
Onchocerca volvulus 0.0058 0.3312 0.5
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0058 0.3312 0.4166
Toxoplasma gondii diaminopimelate decarboxylase 0.0058 0.3312 0.5
Trichomonas vaginalis ornithine decarboxylase, putative 0.0058 0.3312 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0026 0.0936 0.0737
Trypanosoma brucei ornithine decarboxylase 0.0058 0.3312 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 1 1
Brugia malayi FAD binding domain containing protein 0.0026 0.0936 0.097
Chlamydia trachomatis sulfite reductase 0.0016 0.0214 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0026 0.0936 0.1328
Loa Loa (eye worm) hypothetical protein 0.0026 0.0936 0.0737
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0058 0.3312 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0026 0.0936 0.0737
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.7649 0.7597
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.0023 0.0694 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0026 0.0936 0.0737
Brugia malayi flavodoxin family protein 0.0026 0.0936 0.097
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0026 0.0936 0.0737
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0058 0.3312 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 nM Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins ChEMBL. 22029386

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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