Detailed information for compound 1778541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.505 | Formula: C21H24N4O4S
  • H donors: 1 H acceptors: 3 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(\c1ccccc1)/CSc1nnc(n1CC)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C21H24N4O4S/c1-5-25-20(15-11-17(27-2)19(29-4)18(12-15)28-3)22-23-21(25)30-13-16(24-26)14-9-7-6-8-10-14/h6-12,26H,5,13H2,1-4H3/b24-16-
  • InChiKey: WXZJAJSMGOFBPA-JLPGSUDCSA-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
Schistosoma mansoni dihydrofolate reductase 0.0329 0.9949 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Loa Loa (eye worm) nuclear hormone receptor 0.0111 0.2608 0.2621
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0331 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0236 0.6799 0.6834
Schistosoma mansoni nuclear receptor nhr-48 0.0111 0.2608 0.2397
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0236 0.6799 0.6778
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Brugia malayi Nuclear hormone receptor E75 0.0111 0.2608 0.2491
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0236 0.6799 0.6778
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Onchocerca volvulus Protein ultraspiracle homolog 0.0236 0.6799 1
Brugia malayi nuclear receptor NHR-88 0.0236 0.6799 0.6778
Brugia malayi nuclear receptor RXR 0.0125 0.3057 0.295
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0111 0.2608 0.2491
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0329 0.9949 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0236 0.6799 0.6778
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0173 0.0174
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0236 0.6799 0.6738
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0236 0.6799 0.6778
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0126 0.3097 0.2446
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0236 0.6799 0.6834
Brugia malayi ecdysone receptor 0.0111 0.2608 0.2491
Brugia malayi Nuclear hormone receptor-like 1 0.0125 0.3057 0.295
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.6799 0.6778
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0236 0.6799 0.6738
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Brugia malayi nuclear receptor NHR-67 0.0111 0.2608 0.2491
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Schistosoma mansoni RAR-like nuclear receptor 0.0236 0.6799 0.6738
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0125 0.3057 0.2862
Onchocerca volvulus 0.0236 0.6799 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3057 0.3072
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0236 0.6799 0.6738
Schistosoma mansoni zinc finger protein 0.0111 0.2608 0.2397
Loa Loa (eye worm) DR-78 0.0111 0.2608 0.2621
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0236 0.6799 0.6778
Echinococcus granulosus Nuclear hormone receptor HR96 0.0111 0.2608 0.2491
Echinococcus granulosus dihydrofolate reductase 0.0329 0.9949 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0111 0.2608 0.2491
Brugia malayi dihydrofolate reductase family protein 0.0329 0.9949 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Echinococcus multilocularis thymidylate synthase 0.0126 0.3097 0.2991
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Brugia malayi orphan nuclear receptor NR2E1 0.0111 0.2608 0.2491
Echinococcus granulosus thymidylate synthase 0.0126 0.3097 0.2991
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Schistosoma mansoni retinoic acid receptor RXR 0.0236 0.6799 0.6738
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0126 0.3097 0.2904
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0236 0.6799 0.6778
Brugia malayi nuclear receptor NHR-88 0.0111 0.2608 0.2491
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0111 0.2608 0.2397
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.6799 0.6778
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0236 0.6799 0.6778
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0125 0.3057 0.3072
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0236 0.6799 0.6738
Brugia malayi nuclear receptor RXR 0.0111 0.2608 0.2491
Schistosoma mansoni steroid hormone receptor ad4bp 0.0236 0.6799 0.6738
Echinococcus granulosus ecdysone induced protein 78C 0.0236 0.6799 0.6778
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0111 0.2608 0.2491
Echinococcus multilocularis FTZ F1 alpha 0.0236 0.6799 0.6778
Brugia malayi nuclear hormone receptor 0.0111 0.2608 0.2491
Onchocerca volvulus 0.0126 0.3097 0.1168
Brugia malayi Dihydrofolate reductase 0.0329 0.9949 1
Schistosoma mansoni coup transcription factor 0.0236 0.6799 0.6738
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0111 0.2608 0.2491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0236 0.6799 0.6834
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0236 0.6799 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.3057 0.3072
Schistosoma mansoni nuclear hormone receptor 0.0236 0.6799 0.6738
Brugia malayi photoreceptor-specific nuclear receptor 0.0236 0.6799 0.6778
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0236 0.6799 0.6778
Echinococcus granulosus thyroid hormone receptor alpha 0.0111 0.2608 0.2491
Schistosoma mansoni thyroid hormone receptor 0.0236 0.6799 0.6738
Brugia malayi hypothetical protein 0.0111 0.2608 0.2491
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Echinococcus multilocularis nuclear receptor nhr 48 0.0111 0.2608 0.2491
Brugia malayi Nuclear hormone receptor-like 1 0.0236 0.6799 0.6778
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Brugia malayi tailless protein 0.0111 0.2608 0.2491
Onchocerca volvulus Bile acid receptor homolog 0.0236 0.6799 1
Schistosoma mansoni thyroid hormone receptor 0.0236 0.6799 0.6738
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0111 0.2608 0.2491
Schistosoma mansoni nuclear receptor 0.0111 0.2608 0.2397
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Loa Loa (eye worm) hypothetical protein 0.0125 0.3057 0.3072
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0236 0.6799 0.6778
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0111 0.2608 0.2491
Echinococcus multilocularis thyroid hormone receptor alpha 0.0236 0.6799 0.6778
Loa Loa (eye worm) steroid hormone receptor 0.0236 0.6799 0.6834
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0329 0.9949 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0111 0.2608 0.2621
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0331 1 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0111 0.2608 0.2491
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0236 0.6799 0.6834
Brugia malayi hypothetical protein 0.0111 0.2608 0.2491
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0329 0.9949 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0236 0.6799 0.6778
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0236 0.6799 0.6778
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0236 0.6799 0.6834
Brugia malayi ecdysteroid receptor 0.0236 0.6799 0.6778
Loa Loa (eye worm) nuclear receptor NHR-67 0.0111 0.2608 0.2621
Brugia malayi Steroid receptor seven-up type 2 0.0236 0.6799 0.6778
Schistosoma mansoni nuclear hormone receptor 0.0111 0.2608 0.2397
Echinococcus granulosus FTZ F1 alpha 0.0236 0.6799 0.6778
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0125 0.3057 0.295
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0331 1 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0111 0.2608 0.2491
Brugia malayi hypothetical protein 0.0125 0.3057 0.295
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0125 0.3057 0.2862
Brugia malayi Nuclear hormone receptor E75 0.0111 0.2608 0.2491
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0331 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0236 0.6799 0.6778
Schistosoma mansoni nuclear hormone receptor 0.0111 0.2608 0.2397
Brugia malayi conserved hypotetical protein 0.0111 0.2608 0.2491
Brugia malayi hypothetical protein 0.006 0.0878 0.0722
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0236 0.6799 0.6778
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0236 0.6799 0.6778
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0111 0.2608 0.2491
Loa Loa (eye worm) dihydrofolate reductase 0.0329 0.9949 1
Chlamydia trachomatis dihydrofolate reductase 0.0329 0.9949 0.5
Loa Loa (eye worm) thymidylate synthase 0.0126 0.3097 0.3113
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0236 0.6799 0.6778
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0236 0.6799 0.6834
Loa Loa (eye worm) hypothetical protein 0.0125 0.3057 0.3072
Brugia malayi nuclear hormone receptor 0.0236 0.6799 0.6778
Echinococcus granulosus Nuclear hormone receptor HR96 0.0111 0.2608 0.2491
Brugia malayi nuclear hormone receptor family member nhr-6 0.0111 0.2608 0.2491
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0236 0.6799 0.6778
Schistosoma mansoni nuclear receptor 0.0111 0.2608 0.2397
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0236 0.6799 0.6738
Loa Loa (eye worm) hypothetical protein 0.0236 0.6799 0.6834
Echinococcus multilocularis dihydrofolate reductase 0.0329 0.9949 1
Brugia malayi Nuclear hormone receptor-like 1 0.0125 0.3057 0.295
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0236 0.6799 0.6738
Echinococcus multilocularis ecdysone induced protein 78C 0.0236 0.6799 0.6778
Brugia malayi steroid hormone receptor 0.0236 0.6799 0.6778
Echinococcus granulosus nuclear receptor nhr 48 0.0111 0.2608 0.2491
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0236 0.6799 0.6778
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0331 1 0.5
Brugia malayi hypothetical protein 0.0125 0.3057 0.295
Brugia malayi thymidylate synthase 0.0126 0.3097 0.2991
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0878 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0125 0.3057 0.3072
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0125 0.3057 0.295
Loa Loa (eye worm) hypothetical protein 0.0111 0.2608 0.2621
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0236 0.6799 0.6834
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0111 0.2608 0.2397

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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