Detailed information for compound 1724615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.487 | Formula: C21H20N6O3S
  • H donors: 2 H acceptors: 5 LogP: 2.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1c1cnnc(n1)NCc1nc2c(s1)ccc(c2)NC(=O)C)OC
  • InChi: 1S/C21H20N6O3S/c1-12(28)24-13-7-8-18-14(9-13)25-19(31-18)11-22-21-26-15(10-23-27-21)20-16(29-2)5-4-6-17(20)30-3/h4-10H,11H2,1-3H3,(H,24,28)(H,22,26,27)
  • InChiKey: HLYRVDIDJNHOPK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi hypothetical protein 0.0119 0.1342 0.3044
Brugia malayi photoreceptor-specific nuclear receptor 0.002 0.0064 0.0145
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0064 0.0145
Loa Loa (eye worm) MH2 domain-containing protein 0.0356 0.4409 1
Schistosoma mansoni smad1 5 8 and 0.0024 0.0115 0.0595
Echinococcus granulosus mothers against decapentaplegic 5 0.0024 0.0115 0.0205
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0457 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0457 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Schistosoma mansoni thyroid hormone receptor 0.002 0.0064 0.033
Schistosoma mansoni hypothetical protein 0.0165 0.1937 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0255 0.0454
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0255 0.0255
Schistosoma mansoni nuclear hormone receptor 0.002 0.0064 0.033
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0064 0.0145
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0064 0.033
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0095 0.017
Brugia malayi Steroid receptor seven-up type 2 0.002 0.0064 0.0145
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0064 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0064 0.0145
Entamoeba histolytica hypothetical protein 0.0035 0.0255 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0064 0.0145
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0064 0.033
Brugia malayi MH2 domain containing protein 0.0024 0.0115 0.0261
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0064 0.0145
Loa Loa (eye worm) hypothetical protein 0.0119 0.1342 0.3044
Brugia malayi hypothetical protein 0.0035 0.0255 0.0578
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0457 1
Brugia malayi MH2 domain containing protein 0.0356 0.4409 1
Brugia malayi hypothetical protein 0.0033 0.0225 0.051
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0064 0.033
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.002 0.0064 0.0064
Schistosoma mansoni Smad4 0.0024 0.0115 0.0595
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0064 0.033
Schistosoma mansoni thyroid hormone receptor 0.002 0.0064 0.033
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0064 0.0145
Echinococcus multilocularis neuropeptide s receptor 0.0449 0.5617 0.5617
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0064 0.0145
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0024 0.0115 0.0115
Onchocerca volvulus Huntingtin homolog 0.0119 0.1342 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Entamoeba histolytica hypothetical protein 0.0035 0.0255 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0064 0.0145
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0064 0.0114
Schistosoma mansoni hypothetical protein 0.0035 0.0255 0.1315
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0064 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0064 0.0145
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0095 0.0095
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0064 0.0114
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0064 0.033
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0064 0.0145
Schistosoma mansoni smad 0.0024 0.0115 0.0595
Entamoeba histolytica hypothetical protein 0.0035 0.0255 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0457 0.1037
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0064 0.0145
Brugia malayi nuclear hormone receptor 0.002 0.0064 0.0145
Echinococcus granulosus neuropeptide receptor A26 0.0449 0.5617 1
Leishmania major hypothetical protein, conserved 0.0051 0.0457 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0024 0.0115 0.0261
Echinococcus granulosus smad 0.0024 0.0115 0.0205
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0064 0.033
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0064 0.0145
Brugia malayi steroid hormone receptor 0.002 0.0064 0.0145
Brugia malayi MH2 domain containing protein 0.0024 0.0115 0.0261
Echinococcus multilocularis neuropeptide receptor A26 0.0449 0.5617 0.5617
Brugia malayi nuclear receptor NHR-88 0.002 0.0064 0.0145
Loa Loa (eye worm) Smad1 0.0024 0.0115 0.0261
Brugia malayi MH1 domain containing protein 0.0024 0.0115 0.0261
Loa Loa (eye worm) transcription factor SMAD2 0.0356 0.4409 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0457 1
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0457 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0064 0.0064
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Echinococcus multilocularis Smad4 0.0024 0.0115 0.0115
Onchocerca volvulus Huntingtin homolog 0.0119 0.1342 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0064 0.033
Schistosoma mansoni smad1 5 8 and 0.0024 0.0115 0.0595
Echinococcus multilocularis smad 0.0024 0.0115 0.0115
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Brugia malayi hypothetical protein 0.0051 0.0457 0.1037
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0457 1
Schistosoma mansoni hypothetical protein 0.0023 0.0095 0.0493
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0024 0.0115 0.0595
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Echinococcus granulosus geminin 0.0165 0.1937 0.3448
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0064 0.0145
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0064 0.0145
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0457 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0064 0.033
Loa Loa (eye worm) hypothetical protein 0.0119 0.1342 0.3044
Echinococcus granulosus neuropeptide s receptor 0.0449 0.5617 1
Echinococcus granulosus Smad4 0.0024 0.0115 0.0205
Schistosoma mansoni hypothetical protein 0.0165 0.1937 1
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0064 0.0064
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0064 0.0145
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0064 0.0064
Echinococcus granulosus FTZ F1 alpha 0.002 0.0064 0.0114
Echinococcus granulosus TGF beta signal transducer SmadC 0.0024 0.0115 0.0205
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0064 0.0145
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0064 0.0114
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0064 0.0145
Echinococcus multilocularis mothers against decapentaplegic 5 0.0024 0.0115 0.0115
Echinococcus multilocularis geminin 0.0165 0.1937 0.1937
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0064 0.0145
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0255 0.1315
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0064 0.0114
Loa Loa (eye worm) MH1 domain-containing protein 0.0024 0.0115 0.0261
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Loa Loa (eye worm) hypothetical protein 0.002 0.0064 0.0145
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0064 0.0064
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0064 0.0114
Schistosoma mansoni coup transcription factor 0.002 0.0064 0.033
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.002 0.0064 0.0114
Brugia malayi ecdysteroid receptor 0.002 0.0064 0.0145
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0064 0.033
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0064 0.0145
Brugia malayi MH1 domain containing protein 0.0024 0.0115 0.0261
Brugia malayi Smad1 0.0024 0.0115 0.0261
Schistosoma mansoni smad1 5 8 and 0.0024 0.0115 0.0595
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0064 0.0114
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0064 0.0145
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0064 0.0114
Entamoeba histolytica hypothetical protein 0.0035 0.0255 0.5

Activities

No activities found for this compound.

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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