Detailed information for compound 1389782

Basic information

Technical information
  • TDR Targets ID: 1389782
  • Name: 2-methyl-1-thiophen-2-ylsulfonyl-2,3-dihydroi ndole
  • MW: 279.378 | Formula: C13H13NO2S2
  • H donors: 0 H acceptors: 2 LogP: 3.11 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1Cc2c(N1S(=O)(=O)c1cccs1)cccc2
  • InChi: 1S/C13H13NO2S2/c1-10-9-11-5-2-3-6-12(11)14(10)18(15,16)13-7-4-8-17-13/h2-8,10H,9H2,1H3
  • InChiKey: BBLVFYLXLYPJLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methyl-1-(2-thienylsulfonyl)indoline
  • MLS000062851
  • SMR000073774
  • 2-Methyl-1-(thiophene-2-sulfonyl)-2,3-dihydro-1H-indole
  • BAS 08206051
  • Oprea1_225150
  • IVK/0028545

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Menin, putative 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
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cpg binding protein 0.0037 0.0361 0.034
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.0991 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0042 0.0044
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.0991 0.1009
Chlamydia trachomatis hypothetical protein 0.0279 0.3129 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.0991 1
Echinococcus granulosus cpg binding protein 0.0037 0.0361 0.034
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.0991 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0991 0.5
Schistosoma mansoni hypothetical protein 0.0494 0.5574 0.5903
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0782 0.0828
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.0991 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.0279 0.3129 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0692 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0492 0.4606
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0066 0.0026
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9442 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5574 0.5885
Echinococcus multilocularis tumor protein p63 0.0329 0.3689 0.388
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.9442 1
Giardia lamblia Kinase, PLK 0.0092 0.0991 0.5
Echinococcus granulosus tumor protein p63 0.0329 0.3689 0.388
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Schistosoma mansoni cpg binding protein 0.0037 0.0361 0.0382
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.0991 0.1049
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5574 0.5885
Schistosoma mansoni cpg binding protein 0.0035 0.0339 0.0359
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0492 0.0521
Brugia malayi CXXC zinc finger family protein 0.0035 0.0339 0.2964
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Schistosoma mansoni kinase 0.0047 0.0476 0.0504
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.0279 0.3129 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.0991 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0066 0.0026
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0462 0.4478
Wolbachia endosymbiont of Brugia malayi FAD-dependent thymidylate synthase 0.0882 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.0991 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.0991 0.1009
Schistosoma mansoni cpg binding protein 0.0037 0.0361 0.0382
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0339 0.2952
Trypanosoma brucei polo-like protein kinase 0.0092 0.0991 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9442 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0462 0.4478
Onchocerca volvulus 0.0048 0.0492 0.2347
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.0991 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 8.9125 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) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 10.4179 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) 13.1154 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) 19.9526 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485342, AID485388] ChEMBL. No reference
Potency (functional) 100 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

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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