Detailed information for compound 1451766

Basic information

Technical information
  • TDR Targets ID: 1451766
  • Name: 2-[(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3- yl)sulfanyl]-1-phenylethanone
  • MW: 332.397 | Formula: C15H12N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)CSC1=NS(=O)(=O)c2c(N1)cccc2
  • InChi: 1S/C15H12N2O3S2/c18-13(11-6-2-1-3-7-11)10-21-15-16-12-8-4-5-9-14(12)22(19,20)17-15/h1-9H,10H2,(H,16,17)
  • InChiKey: MATNHILGDSAOGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)sulfanyl]-1-phenyl-ethanone
  • 2-[(1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio]-1-phenylethanone
  • 2-[(1,1-diketo-4H-benzo[e][1,2,4]thiadiazin-3-yl)thio]-1-phenyl-ethanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 Aminotransferase class III 0.0048 0.013 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0048 0.013 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0337 0.2642 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0337 0.2642 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.7507
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0132 0.0132
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.7507
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0337 0.2642 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8218 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0048 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0132 0.0132
Plasmodium vivax ornithine aminotransferase, putative 0.0048 0.013 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0048 0.013 0.5
Mycobacterium ulcerans hypothetical protein 0.0337 0.2642 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0098 0.0098
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0132 0.0132
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0337 0.2642 1
Echinococcus multilocularis Aminotransferase class III 0.0048 0.013 0.004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0098 0.7507
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0048 0.013 0.013
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.013 0.004
Onchocerca volvulus 0.1184 1 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.013 0.004
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0132 0.0132
Loa Loa (eye worm) pax transcription factor protein 2 0.1184 1 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0048 0.013 0.5
Echinococcus granulosus ornithine aminotransferase 0.0048 0.013 1
Plasmodium falciparum ornithine aminotransferase 0.0048 0.013 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0337 0.2642 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0098 0.0098

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.5774 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 37.933 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 (functional) 50.1187 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.