Detailed information for compound 1248877

Basic information

Technical information
  • TDR Targets ID: 1248877
  • Name: 2-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)e thanol iodide
  • MW: 335.204 | Formula: C11H14INOS
  • H donors: 1 H acceptors: 1 LogP: 3.38 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1sc2c([n+]1CCO)cc(cc2)C.[I-]
  • InChi: 1S/C11H14NOS.HI/c1-8-3-4-11-10(7-8)12(5-6-13)9(2)14-11;/h3-4,7,13H,5-6H2,1-2H3;1H/q+1;/p-1
  • InChiKey: KKOJMIGKXSUEFQ-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • MLS000710943
  • SMR000280710

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0182 0.1358 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0925 0.9284 0.9254
Schistosoma mansoni phosphoglucomutase 0.0094 0.0409 0.0409
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0925 0.9284 0.9284
Echinococcus multilocularis 0.098 0.9869 0.9869
Treponema pallidum ribonuclease H (rnhA) 0.0094 0.0409 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0992 1 1
Entamoeba histolytica protein kinase, putative 0.0925 0.9284 0.5
Trypanosoma brucei RNA helicase, putative 0.0351 0.3156 0.2863
Mycobacterium ulcerans glutaminase 0.033 0.2933 0.5
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0992 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0992 1 1
Plasmodium vivax serine/threonine kinase-1, putative 0.0992 1 0.5
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0102 0.0494 0.0088
Schistosoma mansoni serine/threonine protein kinase 0.0992 1 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0925 0.9284 0.9254
Echinococcus multilocularis dual specificity 0.0925 0.9284 0.9284
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0992 1 1
Loa Loa (eye worm) hypothetical protein 0.0913 0.9153 0.9153
Schistosoma mansoni phosphoglucomutase 0.0094 0.0409 0.0409
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0992 1 1
Brugia malayi glutaminase DH11.1 0.033 0.2933 0.2933
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8302 0.8302
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0925 0.9284 0.9254
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0992 1 1
Entamoeba histolytica hypothetical protein 0.0925 0.9284 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0992 1 1
Brugia malayi RNase H family protein 0.0094 0.0409 0.0409
Brugia malayi hypothetical protein 0.0182 0.1358 0.1358
Schistosoma mansoni serine/threonine protein kinase 0.0925 0.9284 0.9284
Loa Loa (eye worm) hypothetical protein 0.0913 0.9153 0.9153
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8302 0.8302
Brugia malayi RNase H family protein 0.0094 0.0409 0.0409
Trypanosoma brucei hypothetical protein, conserved 0.0102 0.0494 0.0088
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0094 0.0409 0.5
Leishmania major protein kinase, putative 0.0992 1 1
Schistosoma mansoni phosphoglucomutase 0.0094 0.0409 0.0409
Loa Loa (eye worm) glutaminase 0.033 0.2933 0.2933
Leishmania major protein kinase, putative 0.0992 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0992 1 1
Entamoeba histolytica protein kinase, putative 0.0925 0.9284 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0925 0.9284 0.5
Loa Loa (eye worm) glutaminase 2 0.033 0.2933 0.2933
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8302 0.8302
Schistosoma mansoni glutaminase 0.033 0.2933 0.2933
Trypanosoma brucei unspecified product 0.0102 0.0494 0.0088
Echinococcus granulosus hypothetical protein 0.098 0.9869 0.9869
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0992 1 1
Brugia malayi Protein kinase domain containing protein 0.0925 0.9284 0.9284
Echinococcus granulosus dual specificity protein kinase clk2 0.0992 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1358 0.1358
Trichomonas vaginalis glutaminase, putative 0.033 0.2933 0.2631
Giardia lamblia Kinase, CMGC CLK 0.0992 1 1
Loa Loa (eye worm) hypothetical protein 0.098 0.9869 0.9869
Echinococcus multilocularis ribonuclease H1 0.0094 0.0409 0.0409
Plasmodium falciparum protein serine/threonine kinase-1 0.0992 1 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0102 0.0494 0.0088
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0992 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0925 0.9284 0.9254
Echinococcus granulosus dual specificity 0.0925 0.9284 0.9284
Brugia malayi RNase H family protein 0.0094 0.0409 0.0409
Trypanosoma brucei ingi protein (ORF1) 0.0102 0.0494 0.0088
Schistosoma mansoni hypothetical protein 0.0351 0.3156 0.3156
Echinococcus multilocularis dual specificity protein kinase clk2 0.0992 1 1
Echinococcus granulosus ribonuclease H1 0.0094 0.0409 0.0409

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 28.1838 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) 29.9349 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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