Detailed information for compound 1346506

Basic information

Technical information
  • TDR Targets ID: 1346506
  • Name: N-(3-cyanophenyl)-2-(1,1,4-trioxo-2H-benzo[e] thiadiazin-3-yl)acetamide
  • MW: 356.356 | Formula: C16H12N4O4S
  • H donors: 2 H acceptors: 5 LogP: 0.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)NC(=O)CN1NS(=O)(=O)c2c(C1=O)cccc2
  • InChi: 1S/C16H12N4O4S/c17-9-11-4-3-5-12(8-11)18-15(21)10-20-16(22)13-6-1-2-7-14(13)25(23,24)19-20/h1-8,19H,10H2,(H,18,21)
  • InChiKey: FBMKVAHRGFYTPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-cyanophenyl)-2-(1,1,4-triketo-2H-benzo[e]thiadiazin-3-yl)acetamide
  • N-(3-cyanophenyl)-2-(1,1,4-trioxo-2H-benzo[e][1,2,3]thiadiazin-3-yl)ethanamide
  • MLS000566744
  • SMR000153737
  • ZINC03456455
  • T5305103

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Plasmodium falciparum M17 leucyl aminopeptidase Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0127 0.1108 0.1108
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0344 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0135 0.1453 0.1453
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0185 0.3483 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0185 0.3483 0.2671
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Echinococcus multilocularis cathepsin b 0.0344 1 1
Brugia malayi Cathepsin L-like precursor 0.0127 0.1108 0.1108
Echinococcus granulosus cathepsin b 0.0344 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0185 0.3483 0.3483
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0344 1 1
Onchocerca volvulus 0.0185 0.3483 1
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Trypanosoma cruzi cysteine peptidase, putative 0.0185 0.3483 0.3483
Onchocerca volvulus Cathepsin L homolog 0.0185 0.3483 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0185 0.3483 0.2671
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Leishmania major cysteine peptidase A (CPA) 0.0185 0.3483 1
Giardia lamblia Cathepsin B precursor 0.0135 0.1453 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0185 0.3483 0.3483
Brugia malayi Cathepsin L-like precursor 0.0127 0.1108 0.1108
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma cruzi cysteine peptidase, putative 0.0185 0.3483 0.3483
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0344 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0185 0.3483 0.3483
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Echinococcus multilocularis geminin 0.0205 0.4299 0.4299
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Onchocerca volvulus 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0135 0.1453 0.4171
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.1108 0.3182
Echinococcus granulosus geminin 0.0205 0.4299 0.4299
Brugia malayi Papain family cysteine protease containing protein 0.0185 0.3483 0.3483
Mycobacterium ulcerans leucyl aminopeptidase 0.0127 0.1137 0.5
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0127 0.1137 0.1137
Trypanosoma cruzi cruzipain precursor, putative 0.0185 0.3483 0.3483
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0135 0.1453 0.1345
Toxoplasma gondii cathepsin B 0.0135 0.1453 0.1345
Plasmodium falciparum cysteine proteinase falcipain 3 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Brugia malayi cathepsin L-like precursor 0.0127 0.1108 0.1108
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Giardia lamblia Cathepsin B precursor 0.0135 0.1453 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0127 0.1137 0.3265
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7295 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0135 0.1453 0.1453
Onchocerca volvulus 0.0185 0.3483 1
Echinococcus multilocularis cysteine protease 0.0185 0.3483 0.3483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Onchocerca volvulus Cathepsin L homolog 0.0185 0.3483 1
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Loa Loa (eye worm) hypothetical protein 0.0185 0.3483 0.2671
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Loa Loa (eye worm) hypothetical protein 0.0344 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0185 0.3483 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0344 1 1
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Echinococcus multilocularis cathepsin b 0.0344 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Schistosoma mansoni hypothetical protein 0.0205 0.4299 0.4299
Echinococcus granulosus cathepsin l1 0.0127 0.1108 0.1108
Loa Loa (eye worm) cathepsin B 0.0135 0.1453 0.0387
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0127 0.1108 0.1108
Onchocerca volvulus 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0185 0.3483 1
Echinococcus granulosus cathepsin l1 0.0185 0.3483 0.3483
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0127 0.1137 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0344 1 1
Echinococcus granulosus cathepsin b 0.0344 1 1
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0127 0.1137 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Plasmodium falciparum M17 leucyl aminopeptidase 0.0127 0.1137 0.3265
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Onchocerca volvulus 0.0185 0.3483 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0127 0.1108 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0185 0.3483 0.3483
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0135 0.1453 0.4171
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Trypanosoma cruzi cysteine peptidase, putative 0.0185 0.3483 0.3483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Trypanosoma cruzi cysteine peptidase, putative 0.0185 0.3483 0.3483
Schistosoma mansoni cathepsin F (C01 family) 0.0185 0.3483 0.3483
Entamoeba histolytica cysteine protease, putative 0.0185 0.3483 1
Echinococcus granulosus leucine aminopeptidase protein 0.0127 0.1137 0.1137
Entamoeba histolytica cysteine proteinase, putative 0.0127 0.1108 0.3182
Onchocerca volvulus 0.0185 0.3483 1
Plasmodium vivax vivapain-2 0.0185 0.3483 1
Onchocerca volvulus 0.0185 0.3483 1
Schistosoma mansoni cathepsin F (C01 family) 0.0127 0.1108 0.1108
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0185 0.3483 0.3483
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0185 0.3483 0.3483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Toxoplasma gondii cathepsin CPL 0.0185 0.3483 1
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0127 0.1137 0.1137
Loa Loa (eye worm) cysteine protease 0.0185 0.3483 0.2671
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0185 0.3483 0.3483
Brugia malayi Cathepsin L-like precursor 0.0185 0.3483 0.3483
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0185 0.3483 1
Onchocerca volvulus Cathepsin F homolog 0.0185 0.3483 1
Echinococcus multilocularis leucine aminopeptidase protein 0.0127 0.1137 0.1137
Giardia lamblia Cathepsin B precursor 0.0135 0.1453 0.5
Echinococcus multilocularis cysteine protease 0.0185 0.3483 0.3483
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0185 0.3483 1
Chlamydia trachomatis cytosol aminopeptidase 0.0127 0.1137 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0127 0.1137 0.3265
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0185 0.3483 1
Schistosoma mansoni hypothetical protein 0.0205 0.4299 0.4299
Entamoeba histolytica cysteine proteinase, putative 0.0185 0.3483 1
Loa Loa (eye worm) ctsf protein 0.0185 0.3483 0.2671
Leishmania major cathepsin L-like protease 0.0185 0.3483 1
Plasmodium vivax vivapain-2 0.0185 0.3483 1
Entamoeba histolytica cysteine proteinase, putative 0.0185 0.3483 1
Loa Loa (eye worm) fibroinase 0.0185 0.3483 0.2671

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.9 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3264 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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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