Detailed information for compound 441036

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.396 | Formula: C21H20F3N3O5
  • H donors: 2 H acceptors: 3 LogP: 4.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/CN1C(=O)NC(C1=O)(C)C)\COc1ccc(cc1)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C21H20F3N3O5/c1-20(2)18(28)27(19(29)25-20)11-15(26-30)12-31-16-7-3-13(4-8-16)14-5-9-17(10-6-14)32-21(22,23)24/h3-10,30H,11-12H2,1-2H3,(H,25,29)/b26-15-
  • InChiKey: XRXOKKLROFIKEH-YSMPRRRNSA-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 baculoviral IAP repeat containing 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Inhibitor of Apoptosis domain containing protein Get druggable targets OG5_132424 All targets in OG5_132424
Onchocerca volvulus Deterin homolog Get druggable targets OG5_132424 All targets in OG5_132424
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132424 All targets in OG5_132424
Echinococcus multilocularis baculoviral IAP repeat containing protein Get druggable targets OG5_132424 All targets in OG5_132424
Echinococcus granulosus baculoviral IAP repeat containing protein Get druggable targets OG5_132424 All targets in OG5_132424

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0162 0.2812 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0162 0.2812 1
Brugia malayi nuclear hormone receptor 0.0162 0.2812 0.2812
Echinococcus multilocularis FTZ F1 alpha 0.0162 0.2812 0.2812
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0162 0.2812 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0162 0.2812 0.2812
Schistosoma mansoni inhibitor of apoptosis protein 0.0098 0.0457 0.1626
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0162 0.2812 0.2812
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0162 0.2812 0.2812
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0162 0.2812 0.2812
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0162 0.2812 0.2812
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0162 0.2812 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0162 0.2812 0.2812
Onchocerca volvulus Bile acid receptor homolog 0.0162 0.2812 0.2467
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0098 0.0457 0.1626
Brugia malayi photoreceptor-specific nuclear receptor 0.0162 0.2812 0.2812
Schistosoma mansoni retinoic acid receptor RXR 0.0162 0.2812 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0162 0.2812 0.2812
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0162 0.2812 0.2812
Brugia malayi nuclear receptor NHR-88 0.0162 0.2812 0.2812
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0162 0.2812 0.2812
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0162 0.2812 0.2812
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0357 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0162 0.2812 0.2812
Brugia malayi ecdysteroid receptor 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0162 0.2812 0.2812
Echinococcus multilocularis ecdysone induced protein 78C 0.0162 0.2812 0.2812
Brugia malayi steroid hormone receptor 0.0162 0.2812 0.2812
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0162 0.2812 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0098 0.0457 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0162 0.2812 0.2812
Schistosoma mansoni nuclear hormone receptor 0.0162 0.2812 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0162 0.2812 0.2812
Echinococcus granulosus FTZ F1 alpha 0.0162 0.2812 0.2812
Echinococcus granulosus inhibitor of apoptosis protein 0.0098 0.0457 0.0457
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0162 0.2812 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0162 0.2812 0.2812
Echinococcus granulosus ecdysone induced protein 78C 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0162 0.2812 0.2812
Schistosoma mansoni hypothetical protein 0.0098 0.0457 0.1626
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0162 0.2812 0.2812
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0162 0.2812 0.2812
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0162 0.2812 0.2812
Echinococcus multilocularis inhibitor of apoptosis protein 0.0098 0.0457 0.0457
Onchocerca volvulus Protein ultraspiracle homolog 0.0162 0.2812 0.2467
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0162 0.2812 0.2812
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0162 0.2812 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0162 0.2812 0.2812
Schistosoma mansoni thyroid hormone receptor 0.0162 0.2812 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0162 0.2812 0.2812
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0162 0.2812 0.2812
Loa Loa (eye worm) steroid hormone receptor 0.0162 0.2812 0.2812
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0162 0.2812 0.2467
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Loa Loa (eye worm) hypothetical protein 0.0098 0.0457 0.0457
Echinococcus multilocularis thyroid hormone receptor alpha 0.0162 0.2812 0.2812
Schistosoma mansoni RAR-like nuclear receptor 0.0162 0.2812 1
Schistosoma mansoni coup transcription factor 0.0162 0.2812 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Brugia malayi Steroid receptor seven-up type 2 0.0162 0.2812 0.2812
Schistosoma mansoni thyroid hormone receptor 0.0162 0.2812 1
Onchocerca volvulus Deterin homolog 0.0357 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0162 0.2812 0.2812
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0357 1 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.2812 0.2812
Onchocerca volvulus 0.0162 0.2812 0.2467
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0357 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0162 0.2812 0.2812

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) < 10 uM Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins ChEMBL. 17391963
Kd (binding) < 10 uM Binding affinity to human survivin expressed in Escherichia coli BL21 cells after 30 mins ChEMBL. 17391963

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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