Detailed information for compound 1497630

Basic information

Technical information
  • TDR Targets ID: 1497630
  • Name: 3-butyl-6-morpholin-4-ylsulfonyl-1H-benzimida zole-2-thione
  • MW: 355.476 | Formula: C15H21N3O3S2
  • H donors: 0 H acceptors: 3 LogP: 1.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C15H21N3O3S2/c1-2-3-6-18-14-5-4-12(11-13(14)16-15(18)22)23(19,20)17-7-9-21-10-8-17/h4-5,11H,2-3,6-10H2,1H3,(H,16,22)
  • InChiKey: FHJRDJZSJOSXOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-butyl-6-morpholinosulfonyl-1H-benzimidazole-2-thione
  • T0517-5512
  • ZINC03317492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus jun protein 0.0338 1 1
Schistosoma mansoni single-minded 0.0099 0.2159 0.2725
Brugia malayi hypoxia-induced factor 1 0.0306 0.8952 0.8952
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0617 0.0617
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0099 0.2159 0.2725
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0617 0.0617
Brugia malayi jmjC domain containing protein 0.0108 0.2465 0.2465
Brugia malayi hypothetical protein 0.0332 0.9795 0.9795
Schistosoma mansoni hypothetical protein 0.0192 0.5214 0.6581
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.2465 0.2465
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0338 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0617 0.0778
Brugia malayi PAS domain containing protein 0.0099 0.2159 0.2159
Brugia malayi bHLH-PAS transcription factor 0.0073 0.1316 0.1316
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.2465 0.2465
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0424 0.0424
Giardia lamblia PHD finger protein 15 0.0033 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0617 0.0778
Brugia malayi jmjC domain containing protein 0.004 0.0228 0.0228
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0 0.5
Brugia malayi hypothetical protein 0.0265 0.762 0.762
Mycobacterium ulcerans putative regulatory protein 0.0073 0.1316 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0228 0.0233
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0228 0.0288
Plasmodium falciparum phd finger protein, putative 0.0033 0 0.5
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0424 0.0424
Schistosoma mansoni hypothetical protein 0.0275 0.7924 1
Schistosoma mansoni jumonji domain containing protein 0.0086 0.1736 0.2191
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0341 0.0431
Echinococcus multilocularis jun protein 0.0338 1 1
Echinococcus granulosus geminin 0.0192 0.5214 0.5214
Entamoeba histolytica hypothetical protein 0.0043 0.0341 0.5
Loa Loa (eye worm) hypothetical protein 0.0332 0.9795 1
Echinococcus multilocularis geminin 0.0192 0.5214 0.5214
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0338 1 1
Schistosoma mansoni hypothetical protein 0.0192 0.5214 0.6581
Entamoeba histolytica hypothetical protein 0.0043 0.0341 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0228 0.0288
Onchocerca volvulus 0.0073 0.1316 0.1727
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0617 0.0617
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0228 0.0228
Loa Loa (eye worm) hypoxia-induced factor 1 0.0306 0.8952 0.914
Loa Loa (eye worm) hypothetical protein 0.0057 0.0774 0.079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0617 0.0617
Entamoeba histolytica hypothetical protein 0.0043 0.0341 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0617 0.0617
Plasmodium vivax hypothetical protein, conserved 0.0033 0 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0228 0.0228
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0341 0.0341
Schistosoma mansoni jun-related protein 0.0275 0.7924 1
Echinococcus granulosus single minded 2 0.0073 0.1316 0.1316
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0341 0.0341
Brugia malayi hypothetical protein 0.0043 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0329 0.9696 0.9899
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0617 0.0629
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0617 0.0778
Onchocerca volvulus 0.0265 0.762 1
Echinococcus multilocularis transfer RNA-Lys 0.0073 0.1316 0.1316
Schistosoma mansoni hypothetical protein 0.0043 0.0341 0.0431
Entamoeba histolytica hypothetical protein 0.0043 0.0341 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1154 0.1178

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (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) 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

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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