Detailed information for compound 1853850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.529 | Formula: C23H25N3OS
  • H donors: 0 H acceptors: 1 LogP: 5.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CCN1CCC(CC1)COc1nc2ccsc2n2c1ccc2
  • InChi: 1S/C23H25N3OS/c1-2-5-18(6-3-1)8-13-25-14-9-19(10-15-25)17-27-22-21-7-4-12-26(21)23-20(24-22)11-16-28-23/h1-7,11-12,16,19H,8-10,13-15,17H2
  • InChiKey: FIIZIYOETRCHTN-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
Cavia porcellus Serotonin 4 (5-HT4) receptor Starlite/ChEMBL No 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
Schistosoma mansoni peptide (allatostatin)-like receptor Serotonin 4 (5-HT4) receptor   388 aa 332 aa 23.5 %
Echinococcus multilocularis dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Brugia malayi GnHR receptor homolog Serotonin 4 (5-HT4) receptor   388 aa 358 aa 20.7 %
Brugia malayi follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 319 aa 24.5 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 361 aa 24.1 %
Echinococcus granulosus orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.0 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 4 (5-HT4) receptor   388 aa 385 aa 31.9 %
Echinococcus multilocularis allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 327 aa 26.3 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Serotonin 4 (5-HT4) receptor   388 aa 374 aa 18.7 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 315 aa 19.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 326 aa 27.3 %
Echinococcus granulosus allatostatin A receptor Serotonin 4 (5-HT4) receptor   388 aa 359 aa 25.3 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 4 (5-HT4) receptor   388 aa 404 aa 17.6 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 321 aa 24.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 346 aa 21.1 %
Loa Loa (eye worm) follicle stimulating hormone receptor Serotonin 4 (5-HT4) receptor   388 aa 345 aa 23.5 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 367 aa 30.8 %
Schistosoma japonicum FMRFamide receptor, putative Serotonin 4 (5-HT4) receptor   388 aa 351 aa 19.9 %
Echinococcus granulosus dro:myosuppressin receptor Serotonin 4 (5-HT4) receptor   388 aa 360 aa 21.7 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 4 (5-HT4) receptor   388 aa 418 aa 22.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.6 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   388 aa 357 aa 22.1 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 4 (5-HT4) receptor   388 aa 395 aa 29.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   388 aa 352 aa 28.4 %
Echinococcus granulosus neuropeptide receptor Serotonin 4 (5-HT4) receptor   388 aa 325 aa 24.3 %
Echinococcus granulosus somatostatin receptor Serotonin 4 (5-HT4) receptor   388 aa 375 aa 21.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 4 (5-HT4) receptor   388 aa 363 aa 35.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0085 1 1
Schistosoma mansoni thyroid hormone receptor 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Schistosoma mansoni nuclear hormone receptor 0.0085 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0085 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 1 1
Brugia malayi nuclear hormone receptor 0.0085 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0085 1 1
Schistosoma mansoni coup transcription factor 0.0085 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0085 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0085 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0085 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0085 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0085 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0085 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0085 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0085 1 1
Brugia malayi nuclear receptor NHR-88 0.0085 1 1
Schistosoma mansoni thyroid hormone receptor 0.0085 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0085 1 1
Echinococcus granulosus FTZ F1 alpha 0.0085 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0085 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0085 1 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0085 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0085 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0085 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 1 1
Brugia malayi steroid hormone receptor 0.0085 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0085 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0085 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0085 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0085 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0085 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0085 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0085 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0085 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0085 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0085 1 1
Onchocerca volvulus 0.0085 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0085 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0085 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0085 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 4 % Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor at 10'-8 M by Grossman's method ChEMBL. No reference
Inhibition (binding) = 50 % Inhibition of electric eel AChE using acetylthiocholine iodide as substrate at 10'-5 M preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method ChEMBL. No reference
Inhibition (binding) = 100 % Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor at 10'-6 M by Grossman's method ChEMBL. No reference
Ki (binding) = 49.8 nM Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method ChEMBL. No reference

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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