Detailed information for compound 1817822

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.695 | Formula: C31H41FN6O2
  • H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)C(c1ccccc1)N1CCN(CC1)c1ccc(cc1F)NC(=O)c1c(C)cnn1C(C)(C)C)CC
  • InChi: 1S/C31H41FN6O2/c1-7-35(8-2)30(40)28(23-12-10-9-11-13-23)37-18-16-36(17-19-37)26-15-14-24(20-25(26)32)34-29(39)27-22(3)21-33-38(27)31(4,5)6/h9-15,20-21,28H,7-8,16-19H2,1-6H3,(H,34,39)
  • InChiKey: CCONKWUBYYLGDN-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
Homo sapiens neuropeptide Y receptor Y2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi nuclear hormone receptor 0.1056 1 1
Brugia malayi Steroid receptor seven-up type 2 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.4261 0.1071
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Schistosoma mansoni hypothetical protein 0.0515 0.376 0.376
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1056 1 1
Echinococcus granulosus protein will die slowly 0.0515 0.376 0.376
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1056 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1056 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1056 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1056 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1056 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0498 0.3573 0.3573
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.4261 0.1071
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1056 1 1
Brugia malayi steroid hormone receptor 0.1056 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1056 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0558 0.4261 0.4261
Echinococcus multilocularis ecdysone induced protein 78C 0.1056 1 1
Brugia malayi Will die slowly protein 0.0515 0.376 0.0291
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1056 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0498 0.3573 0.3573
Schistosoma mansoni coup transcription factor 0.1056 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1056 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0498 0.3573 0.3573
Trichomonas vaginalis WD repeat domain, putative 0.0515 0.376 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.1056 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0498 0.3573 0.3573
Onchocerca volvulus 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1056 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0558 0.4261 0.4261
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0558 0.4261 0.4261
Schistosoma mansoni nuclear hormone receptor 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1056 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1056 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1056 1 1
Brugia malayi nuclear receptor RXR 0.0558 0.4261 0.1071
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0498 0.3573 0.3573
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1056 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.1056 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.1056 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1056 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0558 0.4261 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1056 1 1
Loa Loa (eye worm) steroid hormone receptor 0.1056 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1056 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1056 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0498 0.3573 0.3573
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0498 0.3573 0.3573
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1056 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1056 1 1
Schistosoma mansoni thyroid hormone receptor 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0498 0.3573 0.3573
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1056 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0558 0.4261 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1056 1 1
Echinococcus multilocularis protein will die slowly 0.0515 0.376 0.376
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1056 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1056 1 1
Echinococcus multilocularis FTZ F1 alpha 0.1056 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0498 0.3573 0.3573
Schistosoma mansoni nuclear receptor 0.0498 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.0558 0.4261 0.1071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1056 1 1
Schistosoma mansoni thyroid hormone receptor 0.1056 1 1
Onchocerca volvulus 0.0515 0.376 0.0291
Schistosoma mansoni nuclear hormone receptor 0.0498 0.3573 0.3573
Brugia malayi hypothetical protein 0.0558 0.4261 0.1071
Loa Loa (eye worm) hypothetical protein 0.0558 0.4261 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1056 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0558 0.4261 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1056 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1056 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1056 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0498 0.3573 0.3573
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Schistosoma mansoni nuclear hormone receptor 0.0498 0.3573 0.3573
Loa Loa (eye worm) WD40 repeat protein 0.0515 0.376 0.0291
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1056 1 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.4261 0.1071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1056 1 1
Schistosoma mansoni nuclear receptor 0.0498 0.3573 0.3573
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1056 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0498 0.3573 0.3573
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1056 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0498 0.3573 0.3573
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1056 1 1
Onchocerca volvulus Bile acid receptor homolog 0.1056 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1056 1 1
Echinococcus granulosus FTZ F1 alpha 0.1056 1 1
Brugia malayi hypothetical protein 0.0558 0.4261 0.1071
Echinococcus granulosus Nuclear hormone receptor HR96 0.0498 0.3573 0.3573
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1056 1 1
Schistosoma mansoni zinc finger protein 0.0498 0.3573 0.3573
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1056 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0498 0.3573 0.3573
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0558 0.4261 0.4261
Loa Loa (eye worm) hypothetical protein 0.1056 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0498 0.3573 0.3573
Brugia malayi nuclear receptor NHR-88 0.1056 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Displacement of [125I]-PYY from human NPYY2 receptor ChEMBL. 24365162

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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