Detailed information for compound 81912

Basic information

Technical information
  • TDR Targets ID: 81912
  • Name: 2-amino-6-(3-ethoxy-5-methylphenyl)sulfonylbe nzonitrile
  • MW: 316.375 | Formula: C16H16N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(C)cc(c1)S(=O)(=O)c1cccc(c1C#N)N
  • InChi: 1S/C16H16N2O3S/c1-3-21-12-7-11(2)8-13(9-12)22(19,20)16-6-4-5-15(18)14(16)10-17/h4-9H,3,18H2,1-2H3
  • InChiKey: WKINTOFXROBLOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-6-(3-ethoxy-5-methyl-phenyl)sulfonyl-benzonitrile
  • 2-azanyl-6-(3-ethoxy-5-methyl-phenyl)sulfonyl-benzenecarbonitrile
  • 6-Amino-2-[(3-ethoxy-5-methylphenyl)sulfonyl]benzenecarbonitrile
  • AIDS-108474
  • AIDS108474

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 Nuclear hormone receptor family member nhr-41 0.0023 0.6131 0.6131
Plasmodium vivax ataxin-2 like protein, putative 0.0028 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.6131 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.6131 0.6131
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.6131 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.6131 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.6131 0.6131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.6131 0.6131
Trypanosoma brucei PAB1-binding protein , putative 0.0028 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.6131 0.6131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.6131 0.6131
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.6131 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.6131 0.5
Brugia malayi nuclear hormone receptor 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.6131 0.6131
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.6131 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0023 0.6131 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.6131 0.6131
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.6131 0.5
Onchocerca volvulus 0.0023 0.6131 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Leishmania major hypothetical protein, conserved 0.0028 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Onchocerca volvulus Protein ultraspiracle homolog 0.0023 0.6131 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 1 0.5
Brugia malayi nuclear receptor NHR-88 0.0023 0.6131 0.6131
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.6131 0.6131
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.6131 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.6131 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.6131 0.6131
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.6131 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.6131 0.6131
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 1 1
Brugia malayi steroid hormone receptor 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0023 0.6131 0.5
Brugia malayi hypothetical protein 0.0018 0.3078 0.3078
Schistosoma mansoni coup transcription factor 0.0023 0.6131 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.6131 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.6131 0.6131
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.6131 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.6131 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.6131 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.6131 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.6131 0.6131
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.6131 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.6131 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.6131 0.6131
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.6131 0.6131
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.6131 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.6131 0.5
Echinococcus granulosus FTZ F1 alpha 0.0023 0.6131 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.6131 0.5
Schistosoma mansoni thyroid hormone receptor 0.0023 0.6131 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.6131 0.6131
Schistosoma mansoni nuclear hormone receptor 0.0023 0.6131 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.6131 0.6131
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.6131 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.6131 0.6131
Loa Loa (eye worm) hypothetical protein 0.0028 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0023 0.6131 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.6131 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.6131 0.5
Brugia malayi ecdysteroid receptor 0.0023 0.6131 0.6131
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.6131 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.6131 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.6131 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.06 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.06 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
IC50 (functional) = 0.06 uM Antiviral activity against HIV-1 infected human MT-4 cells. ChEMBL. 11384233
IC50 (functional) = 9 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233
IC50 (functional) = 9 uM Cell culture cytotoxicity against MT-4 cells. ChEMBL. 11384233
Log IC50 (functional) = 4.22 Inhibition of HIV1 replication ChEMBL. 18053727
NT (binding) Inhibitory activity of the compound against HIV-1 reverse transcriptase; Not tested ChEMBL. 11384233
NT (binding) 0 Inhibitory activity of the compound against HIV-1 reverse transcriptase; Not tested ChEMBL. 11384233

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11384233

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

3 literature references were collected for this gene.

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