Detailed information for compound 1671772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 225.264 | Formula: C10H11NO3S
  • H donors: 1 H acceptors: 3 LogP: 0.93 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C10H11NO3S/c1-3-10(12)11-8-4-6-9(7-5-8)15(2,13)14/h3-7H,1H2,2H3,(H,11,12)
  • InChiKey: GCOCQIBISUCPRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transglutaminase 2 Starlite/ChEMBL 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 multilocularis Transglutaminase 0.0043 0.6567 1
Mycobacterium leprae Conserved hypothetical protein 0.0043 0.6567 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0043 0.6567 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Brugia malayi Thioredoxin family protein 0.0043 0.6567 0.6567
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.6567 1
Giardia lamblia Hypothetical protein 0.0043 0.6567 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.5368 0.5368
Mycobacterium tuberculosis Long conserved protein 0.0043 0.6567 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.6567 1
Mycobacterium leprae Conserved hypothetical protein 0.0043 0.6567 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.6567 1
Mycobacterium tuberculosis Hypothetical protein 0.0043 0.6567 1
Giardia lamblia Transglutaminase/protease, putative 0.0043 0.6567 0.5
Echinococcus granulosus Transglutaminase 0.0043 0.6567 1
Loa Loa (eye worm) hypothetical protein 0.0056 1 1
Mycobacterium ulcerans transglutaminase family protein 0.0043 0.6567 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0043 0.6567 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.6567 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.5368 0.8174
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.6567 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.5368 0.5368
Onchocerca volvulus 0.0043 0.6567 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.6567 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of human recombinant TG2 by fluorescent transamidation assay ChEMBL. 22224594
Ratio (binding) = 105 Irreversible inhibition of human recombinant TG2 assessed as ratio of Kinact to Ki ChEMBL. 22224594

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

1 literature reference was collected for this gene.

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