Detailed information for compound 1074615

Basic information

Technical information
  • TDR Targets ID: 1074615
  • Name: 1,1-dioxospiro[2,3-dihydrothiochromene-4,3'-o xirane]-2',2'-dicarbonitrile
  • MW: 260.269 | Formula: C12H8N2O3S
  • H donors: 0 H acceptors: 4 LogP: 0.17 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(C#N)OC21CCS(=O)(=O)c1c2cccc1
  • InChi: 1S/C12H8N2O3S/c13-7-11(8-14)12(17-11)5-6-18(15,16)10-4-2-1-3-9(10)12/h1-4H,5-6H2
  • InChiKey: RPYAESFRQQQDGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1,1-diketospiro[2,3-dihydrothiochromene-4,3'-oxirane]-2',2'-dicarbonitrile
  • 31273-51-5
  • NSC 109423
  • Spiro(4H-1-benzothiopyran-4,2'-oxirane)-3',3'-dicarbonitrile, 2,3-dihydro-, 1,1-dioxide
  • AIDS-126434
  • AIDS126434
  • NSC109423
  • Spiro[4H-1-benzothiopyran-4,2'-oxirane]-3',3'-dicarbonitrile, 2,3-dihydro-, 1,1-dioxide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Schistosoma mansoni hypothetical protein 0.0037 0.0971 0.2021
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.4302 1
Echinococcus multilocularis musashi 0.0029 0.0643 0.1495
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.4302 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.1059 0.2233
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Schistosoma mansoni kinase 0.0058 0.1891 0.4226
Schistosoma mansoni intermediate filament proteins 0.0029 0.0643 0.1236
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.1059 0.2345
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0127 0.0296
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0127 0.0296
Brugia malayi beta-lactamase family protein 0.0039 0.1059 0.2345
Loa Loa (eye worm) hypothetical protein 0.0037 0.0971 0.2256
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.4302 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.4302 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.1059 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1697 0.3852
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.4302 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1827 0.2366
Toxoplasma gondii ABC1 family protein 0.0039 0.1059 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.1059 0.5
Mycobacterium ulcerans lipase LipD 0.0039 0.1059 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Echinococcus granulosus lamin 0.0029 0.0643 0.1495
Echinococcus multilocularis lamin 0.0029 0.0643 0.1495
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0643 0.1495
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1697 0.3852
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1827 0.2366
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4302 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.4302 1
Brugia malayi intermediate filament protein 0.0029 0.0643 0.1362
Loa Loa (eye worm) hypothetical protein 0.0017 0.0127 0.0296
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0127 0.0144
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0127 0.0296
Loa Loa (eye worm) hypothetical protein 0.0039 0.1059 0.2463
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0127 0.0296
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1697 0.3946
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0127 0.0296
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.1059 0.2463
Echinococcus multilocularis GPCR, family 2 0.0017 0.0127 0.0296
Loa Loa (eye worm) hypothetical protein 0.0028 0.062 0.1442
Mycobacterium leprae conserved hypothetical protein 0.0039 0.1059 0.5
Echinococcus granulosus intermediate filament protein 0.0029 0.0643 0.1495
Schistosoma mansoni lamin 0.0029 0.0643 0.1236
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0971 0.2136
Onchocerca volvulus 0.0039 0.1059 0.1138
Schistosoma mansoni lamin 0.0029 0.0643 0.1236
Giardia lamblia Kinase, PLK 0.0114 0.4302 0.5
Onchocerca volvulus 0.0039 0.1059 0.1138
Echinococcus granulosus lamin dm0 0.0029 0.0643 0.1495
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0643 0.1495
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4302 1
Onchocerca volvulus 0.0039 0.1059 0.1138
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.4302 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.1059 0.2233
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0643 0.1362
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0127 0.0144
Mycobacterium ulcerans beta-lactamase 0.0039 0.1059 0.5
Loa Loa (eye worm) beta-lactamase 0.0039 0.1059 0.2463
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0066 0.0153
Plasmodium vivax hypothetical protein, conserved 0.0039 0.1059 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.4302 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.1059 0.5
Brugia malayi beta-lactamase 0.0039 0.1059 0.2345
Loa Loa (eye worm) hypothetical protein 0.0029 0.0643 0.1495
Brugia malayi beta-lactamase family protein 0.0039 0.1059 0.2345
Loa Loa (eye worm) hypothetical protein 0.0053 0.1697 0.3946
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4302 1
Echinococcus multilocularis lamin dm0 0.0029 0.0643 0.1495
Mycobacterium ulcerans hypothetical protein 0.0039 0.1059 0.5
Echinococcus granulosus GPCR family 2 0.0017 0.0127 0.0296
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.1059 0.2463
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.4302 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.1059 0.2463

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.3714 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 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

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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