Detailed information for compound 1387585

Basic information

Technical information
  • TDR Targets ID: 1387585
  • Name: 2-(6-phenylthieno[3,2-e]pyrimidin-4-yl)sulfan ylpropanenitrile
  • MW: 297.398 | Formula: C15H11N3S2
  • H donors: 0 H acceptors: 3 LogP: 4.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(Sc1ncnc2c1cc(s2)c1ccccc1)C
  • InChi: 1S/C15H11N3S2/c1-10(8-16)19-14-12-7-13(11-5-3-2-4-6-11)20-15(12)18-9-17-14/h2-7,9-10H,1H3
  • InChiKey: NHBRHYPIVBPRQB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(6-phenyl-4-thieno[3,2-e]pyrimidinyl)thio]propanenitrile
  • 2-[(6-phenylthieno[3,2-e]pyrimidin-4-yl)thio]propionitrile
  • T5359195

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642

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 Carbonic anhydrase like protein 2 precursor 0.0455 0.4736 0.5357
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.084 0.879 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0455 0.4736 0.5357
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0038 0.0038
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0405 0.0419
Onchocerca volvulus 0.0035 0.0313 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0455 0.4736 0.4736
Schistosoma mansoni hypothetical protein 0.0494 0.5147 0.5147
Schistosoma mansoni cpg binding protein 0.0037 0.0334 0.0334
Loa Loa (eye worm) carbonic anhydrase 3 0.084 0.879 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0455 0.4736 0.5356
Loa Loa (eye worm) hypothetical protein 0.0455 0.4736 0.5356
Trypanosoma brucei carbonic anhydrase-like protein 0.084 0.879 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.0334 0.0337
Trichomonas vaginalis conserved hypothetical protein 0.0413 0.4295 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.084 0.879 0.879
Loa Loa (eye worm) hypothetical protein 0.0455 0.4736 0.5356
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5147 0.5838
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0313 0.0289
Echinococcus granulosus carbonic anhydrase 0.0455 0.4736 0.5368
Schistosoma mansoni carbonic anhydrase-related 0.0455 0.4736 0.4736
Echinococcus multilocularis carbonic anhydrase 0.0455 0.4736 0.5368
Schistosoma mansoni hypothetical protein 0.0043 0.0405 0.0405
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0061 0.0025
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0061 0.0025
Toxoplasma gondii hypothetical protein 0.0455 0.4736 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0955 1 0.5
Schistosoma mansoni carbonic anhydrase 0.0455 0.4736 0.4736
Schistosoma mansoni cpg binding protein 0.0037 0.0334 0.0334
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0455 0.4736 0.5357
Loa Loa (eye worm) hypothetical protein 0.0455 0.4736 0.5356
Mycobacterium ulcerans carbonic anhydrase 0.0955 1 1
Schistosoma mansoni hypothetical protein 0.0455 0.4736 0.4736
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0722 0.0722
Echinococcus granulosus carbonic anhydrase 0.0455 0.4736 0.5368
Echinococcus granulosus carbonic anhydrase 0.0455 0.4736 0.5368
Echinococcus multilocularis carbonic anhydrase 0.0455 0.4736 0.5368
Trichomonas vaginalis conserved hypothetical protein 0.0413 0.4295 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0455 0.4736 0.5357
Brugia malayi hypothetical protein 0.0043 0.0405 0.0396
Brugia malayi Putative carbonic anhydrase 5 precursor 0.084 0.879 1
Plasmodium falciparum carbonic anhydrase 0.0455 0.4736 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.084 0.879 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0405 0.0405
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5147 0.5838
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0455 0.4736 0.5357
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0405 0.0419
Echinococcus granulosus carbonic anhydrase II 0.084 0.879 1
Echinococcus multilocularis carbonic anhydrase II 0.084 0.879 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0334 0.0337
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.084 0.879 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0542 0.5653 1
Schistosoma mansoni carbonic anhydrase-related 0.0455 0.4736 0.4736
Echinococcus multilocularis carbonic anhydrase 0.0455 0.4736 0.5368
Schistosoma mansoni cpg binding protein 0.0035 0.0313 0.0313
Leishmania major carbonic anhydrase family protein, putative 0.0955 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0313 0.029
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.084 0.879 0.879
Schistosoma mansoni carbonic anhydrase 0.0955 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.084 0.879 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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