Detailed information for compound 1495654

Basic information

Technical information
  • TDR Targets ID: 1495654
  • Name: N-(4-acetamidophenyl)-2-[(4-amino-5-thiophen- 2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
  • MW: 388.467 | Formula: C16H16N6O2S2
  • H donors: 3 H acceptors: 4 LogP: 1.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc(n1N)c1cccs1
  • InChi: 1S/C16H16N6O2S2/c1-10(23)18-11-4-6-12(7-5-11)19-14(24)9-26-16-21-20-15(22(16)17)13-3-2-8-25-13/h2-8H,9,17H2,1H3,(H,18,23)(H,19,24)
  • InChiKey: RKKKNGZPKBMQAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-acetamidophenyl)-2-[[4-amino-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(4-acetamidophenyl)-2-[[4-amino-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]acetamide
  • N-(4-acetamidophenyl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • ZINC04586011

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No 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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0361 0.0314 0.2161
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0361 0.0314 0.2161
Loa Loa (eye worm) hypothetical protein 0.5173 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0361 0.0314 0.2161
Schistosoma mansoni coup transcription factor 0.0361 0.0314 0.2161
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0361 0.0314 0.2161
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0361 0.0314 0.2161
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0361 0.0314 0.2161
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0361 0.0314 0.2937
Schistosoma mansoni thyroid hormone receptor 0.0361 0.0314 0.2161
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0736 0.1069 1
Echinococcus granulosus FTZ F1 alpha 0.0361 0.0314 0.2161
Schistosoma mansoni nuclear hormone receptor 0.0361 0.0314 0.2161
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0361 0.0314 0.2161
Schistosoma mansoni thyroid hormone receptor 0.0361 0.0314 0.2161
Echinococcus multilocularis thyroid hormone receptor alpha 0.0361 0.0314 0.2937
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0361 0.0314 0.2161
Echinococcus multilocularis FTZ F1 alpha 0.0361 0.0314 0.2937
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0361 0.0314 0.2937
Echinococcus multilocularis ecdysone induced protein 78C 0.0361 0.0314 0.2937
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0361 0.0314 0.2937
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0361 0.0314 0.2161
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0361 0.0314 0.2937
Echinococcus granulosus ecdysone induced protein 78C 0.0361 0.0314 0.2161
Schistosoma mansoni steroid hormone receptor ad4bp 0.0361 0.0314 0.2161
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0361 0.0314 0.2937
Onchocerca volvulus Bile acid receptor homolog 0.5173 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0361 0.0314 0.2161
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0361 0.0314 0.2937
Schistosoma mansoni retinoic acid receptor RXR 0.0926 0.1453 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0361 0.0314 0.2161
Schistosoma mansoni RAR-like nuclear receptor 0.0361 0.0314 0.2161
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0926 0.1453 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0361 0.0314 0.2161

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0291 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

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.

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