Detailed information for compound 1719939

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.429 | Formula: C21H24F3N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)OC(c1ccccc1)CCN1CCN(CC1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C21H24F3N3O2/c22-21(23,24)17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-10-19(29-20(25)28)16-4-2-1-3-5-16/h1-9,19H,10-15H2,(H2,25,28)
  • InChiKey: BCWLVXCXXSHWSK-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 2a (5-HT2a) receptor Starlite/ChEMBL References
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
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 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 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
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
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative 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
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
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 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
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 417 aa 21.1 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.6072 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.6072 0.6072
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.6072 0.6072
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0117 0.6072 0.6072
Schistosoma mansoni nuclear hormone receptor 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0117 0.6072 0.6072
Onchocerca volvulus Protein ultraspiracle homolog 0.0117 0.6072 0.5
Onchocerca volvulus 0.0117 0.6072 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0117 0.6072 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0117 0.6072 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0117 0.6072 0.6072
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0117 0.6072 0.6072
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.6072 1
Brugia malayi nuclear hormone receptor 0.0117 0.6072 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0117 0.6072 1
Echinococcus multilocularis serotonin receptor 0.0153 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.6072 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0117 0.6072 0.6072
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0117 0.6072 0.6072
Echinococcus multilocularis serotonin receptor 0.0153 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0117 0.6072 0.6072
Schistosoma mansoni thyroid hormone receptor 0.0117 0.6072 0.6072
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0117 0.6072 0.6072
Echinococcus granulosus ecdysone induced protein 78C 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0117 0.6072 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0117 0.6072 0.6072
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0117 0.6072 0.6072
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0117 0.6072 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor-like 1 0.0117 0.6072 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Echinococcus multilocularis thyroid hormone receptor alpha 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0117 0.6072 1
Brugia malayi Steroid receptor seven-up type 2 0.0117 0.6072 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0117 0.6072 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0117 0.6072 0.6072
Brugia malayi nuclear receptor NHR-88 0.0117 0.6072 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0117 0.6072 0.6072
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0117 0.6072 0.6072
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0117 0.6072 0.6072
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0117 0.6072 0.6072
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0117 0.6072 0.6072
Schistosoma mansoni thyroid hormone receptor 0.0117 0.6072 0.6072
Echinococcus multilocularis FTZ F1 alpha 0.0117 0.6072 0.6072
Brugia malayi steroid hormone receptor 0.0117 0.6072 1
Brugia malayi ecdysteroid receptor 0.0117 0.6072 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0117 0.6072 1
Schistosoma mansoni retinoic acid receptor RXR 0.0117 0.6072 0.6072
Schistosoma mansoni RAR-like nuclear receptor 0.0117 0.6072 0.6072
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0117 0.6072 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0117 0.6072 0.6072
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0117 0.6072 0.6072
Loa Loa (eye worm) hypothetical protein 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0117 0.6072 1
Echinococcus granulosus FTZ F1 alpha 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0117 0.6072 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0117 0.6072 0.6072
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0117 0.6072 0.6072
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0117 0.6072 1
Loa Loa (eye worm) hypothetical protein 0.0153 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0117 0.6072 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0117 0.6072 0.6072
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0117 0.6072 0.6072
Schistosoma mansoni coup transcription factor 0.0117 0.6072 0.6072

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.64 mg kg-1 Analgesic activity in ip dosed mouse assessed as inhibition of acetic acid-induced writhing response administered 0.5 to 1 hr before acetic acid challenge ChEMBL. 22386241
IC50 (binding) = 2.11 uM Displacement of [3H]-ketanserin from 5HT2A receptor in rat cortical membrane ChEMBL. 22386241
IC50 (binding) = 7.22 uM Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus ChEMBL. 22386241

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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