Detailed information for compound 258207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.481 | Formula: C22H26N6O2
  • H donors: 4 H acceptors: 2 LogP: 3.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Cc1c(C)n(c2c1cc(OCCCC1=NNNN1)cc2)Cc1ccccc1
  • InChi: 1S/C22H26N6O2/c1-15-18(13-21(23)29)19-12-17(30-11-5-8-22-24-26-27-25-22)9-10-20(19)28(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,26-27H,5,8,11,13-14H2,1H3,(H2,23,29)(H,24,25)
  • InChiKey: VRUQWFLVWRTNID-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase A2, group IIA (platelets, synovial fluid) 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
Brugia malayi Phospholipase A2 family protein phospholipase A2, group IIA (platelets, synovial fluid) 144 aa 125 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Phospholipase A2 family protein 0.0111 0.333 0.3867
Onchocerca volvulus 0.0043 0.0394 0.0394
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0043 0.0394 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0043 0.0394 0.0457
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0043 0.0394 0.0584
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0043 0.0394 0.0394
Schistosoma mansoni steroid hormone receptor ad4bp 0.0043 0.0394 0.0584
Brugia malayi ecdysteroid receptor 0.0043 0.0394 0.0457
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0394 0.0584
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Schistosoma mansoni hypothetical protein 0.0191 0.6743 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Brugia malayi photoreceptor-specific nuclear receptor 0.0043 0.0394 0.0457
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0043 0.0394 0.0584
Echinococcus granulosus ecdysone induced protein 78C 0.0043 0.0394 0.0584
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0394 0.0584
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0043 0.0394 0.0584
Echinococcus multilocularis geminin 0.0191 0.6743 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0043 0.0394 0.0457
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0394 0.0584
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.8611 1
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0.333 0.333
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0043 0.0394 0.0584
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0394 0.0457
Schistosoma mansoni hypothetical protein 0.0191 0.6743 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0043 0.0394 0.0584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0043 0.0394 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0043 0.0394 0.0457
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0043 0.0394 0.0584
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0394 0.0457
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0043 0.0394 0.0584
Schistosoma mansoni RAR-like nuclear receptor 0.0043 0.0394 0.0584
Schistosoma mansoni nuclear hormone receptor 0.0043 0.0394 0.0584
Schistosoma mansoni coup transcription factor 0.0043 0.0394 0.0584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0394 0.0457
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0043 0.0394 0.0584
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0043 0.0394 0.0457
Schistosoma mansoni thyroid hormone receptor 0.0043 0.0394 0.0584
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0043 0.0394 0.0584
Echinococcus granulosus FTZ F1 alpha 0.0043 0.0394 0.0584
Brugia malayi nuclear hormone receptor 0.0043 0.0394 0.0457
Brugia malayi Steroid receptor seven-up type 2 0.0043 0.0394 0.0457
Echinococcus granulosus geminin 0.0191 0.6743 1
Trichomonas vaginalis set domain proteins, putative 0.0266 1 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0043 0.0394 0.0584
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0043 0.0394 0.0584
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0043 0.0394 0.0457
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0043 0.0394 0.0584
Onchocerca volvulus Protein ultraspiracle homolog 0.0043 0.0394 0.0394
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0043 0.0394 0.0584
Onchocerca volvulus Bile acid receptor homolog 0.0043 0.0394 0.0394
Brugia malayi Nuclear hormone receptor-like 1 0.0043 0.0394 0.0457
Loa Loa (eye worm) hypothetical protein 0.0111 0.333 0.3867
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0043 0.0394 0.0584
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0394 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0043 0.0394 0.0457
Brugia malayi steroid hormone receptor 0.0043 0.0394 0.0457
Brugia malayi nuclear receptor NHR-88 0.0043 0.0394 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0043 0.0394 0.0457
Loa Loa (eye worm) hypothetical protein 0.0111 0.333 0.3867
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0394 0.0584
Brugia malayi Pre-SET motif family protein 0.0234 0.8611 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0394 0.0457
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0043 0.0394 0.0584
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0043 0.0394 0.0584
Onchocerca volvulus Phospholipase A2 homolog 0.0111 0.333 0.333
Schistosoma mansoni thyroid hormone receptor 0.0043 0.0394 0.0584
Echinococcus multilocularis ecdysone induced protein 78C 0.0043 0.0394 0.0584
Plasmodium vivax SET domain protein, putative 0.0034 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0043 0.0394 0.0584
Schistosoma mansoni retinoic acid receptor RXR 0.0043 0.0394 0.0584
Loa Loa (eye worm) steroid hormone receptor 0.0043 0.0394 0.0457
Loa Loa (eye worm) hypothetical protein 0.0043 0.0394 0.0457
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0043 0.0394 0.0457
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0394 0.0457

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.45 uM Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay ChEMBL. 8978843
IC50 (binding) = 2.45 uM Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay ChEMBL. 8978843
Mole fraction (functional) = 2 Mole fraction is the IC50 concentration divided by total lipid concentration ChEMBL. 8978843
Mole fraction (functional) = 2 Mole fraction is the IC50 concentration divided by total lipid concentration ChEMBL. 8978843

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.