Detailed information for compound 1335834

Basic information

Technical information
  • TDR Targets ID: 1335834
  • Name: BAS 06260487
  • MW: 394.447 | Formula: C20H18N4O3S
  • H donors: 0 H acceptors: 3 LogP: 1.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2nc3ccccn3c(=O)c2cc(c1=N)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C20H18N4O3S/c1-3-23-18(21)16(28(26,27)14-9-7-13(2)8-10-14)12-15-19(23)22-17-6-4-5-11-24(17)20(15)25/h4-12,21H,3H2,1-2H3
  • InChiKey: NEFWKQLMAMXTLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Oprea1_133397
  • MLS000708159
  • ST5089999
  • SMR000287626

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
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 Transcription factor JmjC domain containing protein 0.0071 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.1265 1
Echinococcus granulosus jumonji domain containing 1A 0.0019 0.0583 0.0583
Echinococcus granulosus JmjC domain containing protein 4 0.0019 0.0583 0.0583
Onchocerca volvulus 0.0033 0.3047 0.5
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0019 0.0583 0.0583
Schistosoma mansoni ap endonuclease 0.0023 0.1265 0.0724
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1265 1
Brugia malayi jmjC domain containing protein 0.0019 0.0583 0.0279
Toxoplasma gondii exonuclease III APE 0.0023 0.1265 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1265 0.5
Brugia malayi intermediate filament protein 0.0033 0.3047 0.2822
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0583 0.0583
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0583 0.0583
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1265 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 1 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0019 0.0583 0.0583
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1265 0.5
Brugia malayi jmjC domain containing protein 0.0071 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.1265 0.5
Echinococcus granulosus lamin dm0 0.0033 0.3047 0.3047
Loa Loa (eye worm) jmjC domain-containing protein 0.0019 0.0583 0.0583
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.1265 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0583 0.0583
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1265 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.1265 1
Echinococcus granulosus phd:f box containing protein 0.0019 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0019 0.0583 0.0583
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.1265 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0313 0.0313
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.1265 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3047 0.2822
Onchocerca volvulus 0.0033 0.3047 0.5
Echinococcus granulosus lamin 0.0033 0.3047 0.3047
Brugia malayi jmjC domain containing protein 0.0019 0.0583 0.0279
Loa Loa (eye worm) hypothetical protein 0.0019 0.0583 0.0583
Echinococcus multilocularis JmjC domain containing protein 4 0.0019 0.0583 0.0583
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.1265 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.1265 1
Schistosoma mansoni ap endonuclease 0.0023 0.1265 0.0724
Schistosoma mansoni lamin 0.0033 0.3047 0.2616
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1265 0.1265
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.3047 0.3047
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1265 0.0983
Echinococcus multilocularis musashi 0.0033 0.3047 0.3047
Loa Loa (eye worm) hypothetical protein 0.0032 0.2939 0.2939
Echinococcus multilocularis lamin 0.0033 0.3047 0.3047
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1265 0.1265
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0019 0.0583 0.0583
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1265 0.1265
Schistosoma mansoni intermediate filament proteins 0.0033 0.3047 0.2616
Echinococcus granulosus lysine specific demethylase 6a 0.0019 0.0583 0.0583
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 1 1
Echinococcus granulosus intermediate filament protein 0.0033 0.3047 0.3047
Brugia malayi jmjC domain containing protein 0.0019 0.0583 0.0279
Echinococcus multilocularis jumonji domain containing 1A 0.0019 0.0583 0.0583
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 1 1
Echinococcus multilocularis phd:f box containing protein 0.0019 0.0583 0.0583
Echinococcus multilocularis lamin dm0 0.0033 0.3047 0.3047
Brugia malayi jmjC domain containing protein 0.0019 0.0583 0.0279
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3047 0.3047
Schistosoma mansoni lamin 0.0033 0.3047 0.2616
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1265 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3047 0.3047

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 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

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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