Detailed information for compound 1063566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.026 | Formula: C31H28ClN3O2
  • H donors: 1 H acceptors: 3 LogP: 3.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1cn(c2c1cccc2)Cc1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)CCC(=O)O
  • InChi: 1S/C31H28ClN3O2/c1-34(16-15-31(36)37)20-25-21-35(30-8-3-2-7-28(25)30)19-23-6-4-5-22(17-23)9-13-27-14-11-24-10-12-26(32)18-29(24)33-27/h2-14,17-18,21H,15-16,19-20H2,1H3,(H,36,37)/b13-9+
  • InChiKey: CNIJJXTUVIHAOG-UKTHLTGXSA-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 Cysteinyl leukotriene receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0214 0.0454 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0405 0.4237 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0214 0.0454 0.0476
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0405 0.4237 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0405 0.4237 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0405 0.4237 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0405 0.4237 0.4237
Schistosoma mansoni thyroid hormone receptor 0.0537 0.6863 0.7195
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0405 0.4237 0.4237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0405 0.4237 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0405 0.4237 1
Onchocerca volvulus 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor-like 1 0.0214 0.0454 0.1071
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0214 0.0454 0.0454
Schistosoma mansoni retinoic acid receptor RXR 0.0405 0.4237 0.4443
Brugia malayi nuclear hormone receptor 0.0405 0.4237 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0405 0.4237 1
Schistosoma mansoni nuclear hormone receptor 0.0405 0.4237 0.4443
Schistosoma mansoni coup transcription factor 0.0405 0.4237 0.4443
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0405 0.4237 1
Echinococcus multilocularis microtubule associated protein 2 0.0672 0.9538 0.9538
Schistosoma mansoni steroid hormone receptor ad4bp 0.0405 0.4237 0.4443
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0405 0.4237 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0405 0.4237 0.4237
Loa Loa (eye worm) hypothetical protein 0.0214 0.0454 0.1071
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0405 0.4237 0.4237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0405 0.4237 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Schistosoma mansoni microtubule-associated protein tau 0.0672 0.9538 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0405 0.4237 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0537 0.6863 0.6863
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0405 0.4237 0.4237
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0405 0.4237 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0214 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.0214 0.0454 0.1071
Brugia malayi nuclear receptor NHR-88 0.0405 0.4237 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0405 0.4237 1
Loa Loa (eye worm) steroid hormone receptor 0.0405 0.4237 1
Echinococcus multilocularis FTZ F1 alpha 0.0405 0.4237 0.4237
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0405 0.4237 0.4237
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0405 0.4237 0.4443
Schistosoma mansoni thyroid hormone receptor 0.0537 0.6863 0.7195
Echinococcus granulosus ecdysone induced protein 78C 0.0405 0.4237 0.4237
Brugia malayi Pre-SET motif family protein 0.0219 0.0557 0.1315
Onchocerca volvulus Protein ultraspiracle homolog 0.0405 0.4237 1
Brugia malayi nuclear receptor RXR 0.0214 0.0454 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0405 0.4237 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0405 0.4237 0.4443
Brugia malayi hypothetical protein 0.0214 0.0454 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0405 0.4237 0.4237
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0214 0.0454 0.0476
Schistosoma mansoni RAR-like nuclear receptor 0.0405 0.4237 0.4443
Onchocerca volvulus Bile acid receptor homolog 0.0405 0.4237 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Trichomonas vaginalis set domain proteins, putative 0.0249 0.1157 0.5
Echinococcus granulosus FTZ F1 alpha 0.0405 0.4237 0.4237
Loa Loa (eye worm) hypothetical protein 0.0214 0.0454 0.1071
Echinococcus multilocularis tumor protein p63 0.0696 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0405 0.4237 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0405 0.4237 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0405 0.4237 0.4237
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.0557 0.1315
Brugia malayi steroid hormone receptor 0.0405 0.4237 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0405 0.4237 0.4237
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0405 0.4237 0.4237
Loa Loa (eye worm) hypothetical protein 0.0214 0.0454 0.1071
Loa Loa (eye worm) hypothetical protein 0.0405 0.4237 1
Echinococcus granulosus microtubule associated protein 2 0.0672 0.9538 0.9538
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0405 0.4237 1
Brugia malayi ecdysteroid receptor 0.0405 0.4237 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0405 0.4237 0.4443
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0405 0.4237 0.4443
Loa Loa (eye worm) hypothetical protein 0.0214 0.0454 0.1071
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0214 0.0454 0.1071
Onchocerca volvulus 0.0249 0.1157 0.273
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0405 0.4237 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0405 0.4237 0.4237
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0405 0.4237 0.4443
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0405 0.4237 1
Brugia malayi Steroid receptor seven-up type 2 0.0405 0.4237 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0405 0.4237 0.4443
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0405 0.4237 0.4237
Brugia malayi Nuclear hormone receptor-like 1 0.0214 0.0454 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0405 0.4237 0.4237
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0405 0.4237 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 61 nM Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane ChEMBL. 19505824

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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