Detailed information for compound 305685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.043 | Formula: C24H38ClN5O3
  • H donors: 3 H acceptors: 2 LogP: 2.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(C(=O)N1CCC(CC1)CN1CCC(CC1)NC(=O)c1cc(Cl)c(cc1OC)N)N
  • InChi: 1S/C24H38ClN5O3/c1-3-4-20(26)24(32)30-11-5-16(6-12-30)15-29-9-7-17(8-10-29)28-23(31)18-13-19(25)21(27)14-22(18)33-2/h13-14,16-17,20H,3-12,15,26-27H2,1-2H3,(H,28,31)
  • InChiKey: UYKYPBVHLUZHEL-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
Cavia porcellus Serotonin 4 (5-HT4) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.0 %
Echinococcus granulosus allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 359 aa 25.3 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 357 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Serotonin 4 (5-HT4) receptor   388 aa 332 aa 23.5 %
Echinococcus granulosus orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.5 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 4 (5-HT4) receptor   388 aa 363 aa 35.3 %
Echinococcus granulosus dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 20.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 21.1 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.4 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 315 aa 19.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 4 (5-HT4) receptor   388 aa 385 aa 31.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 352 aa 28.4 %
Loa Loa (eye worm) follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 345 aa 23.5 %
Echinococcus multilocularis allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 327 aa 26.3 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 4 (5-HT4) receptor   388 aa 404 aa 17.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 326 aa 27.3 %
Echinococcus multilocularis dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Serotonin 4 (5-HT4) receptor   388 aa 374 aa 18.7 %
Echinococcus granulosus neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.3 %
Schistosoma japonicum FMRFamide receptor, putative Serotonin 4 (5-HT4) receptor   388 aa 351 aa 19.9 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 367 aa 30.8 %
Brugia malayi follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 319 aa 24.5 %
Brugia malayi GnHR receptor homolog Serotonin 4 (5-HT4) receptor   388 aa 358 aa 20.7 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 321 aa 24.0 %
Echinococcus granulosus somatostatin receptor Serotonin 4 (5-HT4) receptor   388 aa 375 aa 21.6 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 361 aa 24.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0711 1 0.5
Mycobacterium ulcerans hypothetical protein 0.016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0711 1 1
Plasmodium vivax RNA helicase-1, putative 0.0711 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0711 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0711 1 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0711 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0711 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0711 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0711 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0711 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0711 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0711 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0711 1 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0711 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0711 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0711 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0711 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0711 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0711 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0711 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0711 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0711 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0711 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.57 nM Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]-GR-113,808 as radioligand ChEMBL. 11959005
IC50 (binding) = 2.57 nM Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]-GR-113,808 as radioligand ChEMBL. 11959005
Induction number (functional) = 1 Gastrointestinal motility was reported after intravenous administration at a dose 1 mg/kg to dogs as induction number of GMC (gaint migrating contractions) ChEMBL. 11959005
Stomach (functional) = 117 % Gastrointestinal motility was reported after intravenous administration at a dose 1 mg/kg to dogs in stomach ChEMBL. 11959005

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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