Detailed information for compound 1327799

Basic information

Technical information
  • TDR Targets ID: 1327799
  • Name: STOCK2S-06336
  • MW: 454.565 | Formula: C22H22N4O3S2
  • H donors: 0 H acceptors: 4 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(C)OCc2c(C1)c1c(s2)n2c(SCC(=O)c3ccccc3)nnc2n(c1=O)C
  • InChi: 1S/C22H22N4O3S2/c1-4-22(2)10-14-16(11-29-22)31-19-17(14)18(28)25(3)20-23-24-21(26(19)20)30-12-15(27)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
  • InChiKey: KDBWIPWNXCSTNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000910945
  • ChemDiv2_004567
  • IDI1_003282
  • 7-ethyl-4,7-dimethyl-1-[(2-oxo-2-phenylethyl)thio]-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
  • MLS000088030
  • SMR000072235

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.4894 0.4894
Brugia malayi steroid hormone receptor 0.0472 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0223 0.4282 0.4158
Echinococcus granulosus ecdysone induced protein 78C 0.0472 1 1
Echinococcus granulosus FTZ F1 alpha 0.0472 1 1
Schistosoma mansoni nuclear receptor 0.0223 0.4282 0.4158
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0125 0.0125
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0223 0.4282 0.421
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0472 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0223 0.4282 0.4158
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0223 0.4282 0.421
Echinococcus granulosus thyroid hormone receptor alpha 0.0223 0.4282 0.421
Schistosoma mansoni nuclear receptor 0.0223 0.4282 0.4158
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0472 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0249 0.4894 0.4784
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Loa Loa (eye worm) hypothetical protein 0.0249 0.4894 0.4894
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0472 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0472 1 1
Brugia malayi nuclear receptor RXR 0.0249 0.4894 0.483
Brugia malayi nuclear hormone receptor 0.0223 0.4282 0.421
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Brugia malayi hypothetical protein 0.0249 0.4894 0.483
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0472 1 1
Schistosoma mansoni zinc finger protein 0.0223 0.4282 0.4158
Onchocerca volvulus 0.0472 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0249 0.4894 0.4894
Brugia malayi Nuclear hormone receptor E75 0.0223 0.4282 0.421
Brugia malayi nuclear hormone receptor family member nhr-6 0.0223 0.4282 0.421
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0472 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0472 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0472 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0472 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0249 0.4894 0.483
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0223 0.4282 0.421
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0472 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0223 0.4282 0.421
Brugia malayi orphan nuclear receptor NR2E1 0.0223 0.4282 0.421
Brugia malayi nuclear receptor NHR-67 0.0223 0.4282 0.421
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0223 0.4282 0.4282
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0223 0.4282 0.421
Loa Loa (eye worm) nuclear receptor NHR-67 0.0223 0.4282 0.4282
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0472 1 1
Brugia malayi nuclear receptor RXR 0.0223 0.4282 0.421
Brugia malayi tailless protein 0.0223 0.4282 0.421
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0063 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0249 0.4894 0.483
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0472 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0223 0.4282 0.421
Loa Loa (eye worm) hypothetical protein 0.0249 0.4894 0.4894
Loa Loa (eye worm) steroid hormone receptor 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Schistosoma mansoni coup transcription factor 0.0472 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0223 0.4282 0.4158
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0472 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Brugia malayi Steroid receptor seven-up type 2 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0472 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0472 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0472 1 1
Brugia malayi nuclear receptor NHR-88 0.0223 0.4282 0.421
Brugia malayi ecdysone receptor 0.0223 0.4282 0.421
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0223 0.4282 0.421
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0249 0.4894 0.4784
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0472 1 1
Schistosoma mansoni nuclear hormone receptor 0.0223 0.4282 0.4158
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0249 0.4894 0.483
Loa Loa (eye worm) hypothetical protein 0.0249 0.4894 0.4894
Brugia malayi hypothetical protein 0.0223 0.4282 0.421
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0472 1 1
Brugia malayi hypothetical protein 0.0249 0.4894 0.483
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0472 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0472 1 1
Brugia malayi nuclear receptor NHR-88 0.0472 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0472 1 1
Loa Loa (eye worm) DR-78 0.0223 0.4282 0.4282
Schistosoma mansoni nuclear hormone receptor 0.0472 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0223 0.4282 0.421
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0472 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0472 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0472 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0223 0.4282 0.421
Brugia malayi Nuclear hormone receptor-like 1 0.0249 0.4894 0.483
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0472 1 1
Brugia malayi Nuclear hormone receptor E75 0.0223 0.4282 0.421
Echinococcus multilocularis ecdysone induced protein 78C 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0472 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0223 0.4282 0.421
Echinococcus granulosus nuclear receptor nhr 48 0.0223 0.4282 0.421
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0472 1 1
Schistosoma mansoni thyroid hormone receptor 0.0472 1 1
Brugia malayi conserved hypotetical protein 0.0223 0.4282 0.421
Loa Loa (eye worm) nuclear hormone receptor 0.0223 0.4282 0.4282
Echinococcus granulosus Nuclear hormone receptor HR96 0.0223 0.4282 0.421
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0472 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0472 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Brugia malayi nuclear hormone receptor 0.0472 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0472 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0472 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0472 1 1
Schistosoma mansoni nuclear hormone receptor 0.0223 0.4282 0.4158
Loa Loa (eye worm) hypothetical protein 0.0249 0.4894 0.4894
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0472 1 1
Schistosoma mansoni thyroid hormone receptor 0.0472 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0472 1 1
Brugia malayi hypothetical protein 0.0223 0.4282 0.421
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0472 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0472 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0472 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0223 0.4282 0.421
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0472 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.4282 0.4282
Brugia malayi Nuclear hormone receptor-like 1 0.0472 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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.

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