Detailed information for compound 1406112

Basic information

Technical information
  • TDR Targets ID: 1406112
  • Name: 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a ,4,5,6,7,7a-hexahydroisoindole-1,3-dione
  • MW: 332.44 | Formula: C16H16N2O2S2
  • H donors: 0 H acceptors: 3 LogP: 3.65 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc2c(s1)cc(cc2)N1C(=O)C2C(C1=O)CCCC2
  • InChi: 1S/C16H16N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8,10-11H,2-5H2,1H3
  • InChiKey: BGSXOCGHVSTTQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(methylthio)-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
  • 2-[2-(methylthio)-1,3-benzothiazol-6-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-quinone
  • BIM-0040440.P001
  • CBMicro_040618
  • 2-[2-(methylthio)-1,3-benzothiazol-6-yl]hexahydro-1H-isoindole-1,3(2H)-dione
  • MLS000571810
  • SMR000193823

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli O157:H7 Shiga toxin 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
Echinococcus granulosus imidazolonepropionase Shiga toxin   89 aa 94 aa 25.5 %
Echinococcus multilocularis imidazolonepropionase Shiga toxin   89 aa 94 aa 26.6 %
Schistosoma mansoni katanin P80 subunit Shiga toxin   89 aa 72 aa 23.6 %
Trichomonas vaginalis coatomer beta subunit, putative Shiga toxin   89 aa 87 aa 27.6 %
Schistosoma japonicum Katanin p80 WD40-containing subunit B1, putative Shiga toxin   89 aa 72 aa 23.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.5 0.5
Brugia malayi steroid hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0003 um PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ] ChEMBL. No reference
Potency (functional) 1.6511 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.8661 um PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ] 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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