Detailed information for compound 1320031

Basic information

Technical information
  • TDR Targets ID: 1320031
  • Name: 2-[[5,6-bis(3-ethoxy-4-methoxyphenyl)-1,2,4-t riazin-3-yl]sulfanyl]-N-(3-methoxypropyl)acet amide
  • MW: 542.647 | Formula: C27H34N4O6S
  • H donors: 1 H acceptors: 4 LogP: 3.54 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCCNC(=O)CSc1nnc(c(n1)c1ccc(c(c1)OCC)OC)c1ccc(c(c1)OCC)OC
  • InChi: 1S/C27H34N4O6S/c1-6-36-22-15-18(9-11-20(22)34-4)25-26(19-10-12-21(35-5)23(16-19)37-7-2)30-31-27(29-25)38-17-24(32)28-13-8-14-33-3/h9-12,15-16H,6-8,13-14,17H2,1-5H3,(H,28,32)
  • InChiKey: PLJCJRYTSRKKKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5,6-bis(3-ethoxy-4-methoxy-phenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
  • 2-[[5,6-bis(3-ethoxy-4-methoxyphenyl)-1,2,4-triazin-3-yl]thio]-N-(3-methoxypropyl)acetamide
  • 2-[[5,6-bis(3-ethoxy-4-methoxy-phenyl)-1,2,4-triazin-3-yl]thio]-N-(3-methoxypropyl)acetamide
  • 2-[[5,6-bis(3-ethoxy-4-methoxy-phenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methoxypropyl)ethanamide
  • K216-2871
  • NCGC00137978-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.2864 0.8094 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0546 0 0.5
Trypanosoma brucei cardiolipin synthetase, putative 0.1189 0.2246 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0546 0 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.1189 0.2246 0.2246
Echinococcus multilocularis phospholipase D1 0.341 1 1
Loa Loa (eye worm) hypothetical protein 0.2221 0.5848 0.7225
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0885 0.1185 0.0875
Loa Loa (eye worm) hypothetical protein 0.0643 0.034 0.042
Schistosoma mansoni fatty-acid amide hydrolase 0.0885 0.1185 0.1185
Echinococcus granulosus fatty acid amide hydrolase 1 0.0885 0.1185 0.0875
Schistosoma mansoni phospholipase D 0.341 1 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0546 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0546 0 0.5
Echinococcus granulosus phospholipase D1 0.341 1 1
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0643 0.034 1
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0546 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2864 0.8094 1
Trypanosoma brucei cardiolipin synthetase 0.1189 0.2246 1
Entamoeba histolytica phospholipase D, putative 0.341 1 1
Plasmodium vivax cardiolipin synthetase, putative 0.0546 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0885 0.1185 0.0875
Toxoplasma gondii phospholipase D active site domain-containing protein 0.1189 0.2246 0.5
Brugia malayi amidase 0.0885 0.1185 0.1185
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0546 0 0.5
Schistosoma mansoni amidase 0.0885 0.1185 0.1185
Trypanosoma cruzi cardiolipin synthetase, putative 0.1189 0.2246 0.5
Loa Loa (eye worm) hypothetical protein 0.0885 0.1185 0.1464
Loa Loa (eye worm) hypothetical protein 0.2221 0.5848 0.7225
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0546 0 0.5
Echinococcus granulosus phospholipase D 0.3012 0.8611 0.8562
Entamoeba histolytica phospholipase D, putative 0.341 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0885 0.1185 0.0875
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0546 0 0.5
Onchocerca volvulus Putative phospholipase D 0.0643 0.034 0.5
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0546 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0546 0 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.1189 0.2246 0.5
Loa Loa (eye worm) phospholipase D 0.0643 0.034 0.042
Echinococcus multilocularis phospholipase D 0.3012 0.8611 0.8562
Brugia malayi Phospholipase D. Active site motif family protein 0.0643 0.034 0.034

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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