Detailed information for compound 1310607

Basic information

Technical information
  • TDR Targets ID: 1310607
  • Name: T5320909
  • MW: 402.507 | Formula: C21H26N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N1CCCCC1)CCOc1ccccc1
  • InChi: 1S/C21H26N2O4S/c1-17-10-11-19(28(25,26)23-13-6-3-7-14-23)16-20(17)22-21(24)12-15-27-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,22,24)
  • InChiKey: DTPDDIJVYCLWMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC06836534
  • MLS000394143
  • SMR000247701

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Toxoplasma gondii exonuclease III APE 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania major 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Treponema pallidum exodeoxyribonuclease (exoA) 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 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium yoelii putative AP endonuclease-related 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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 Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Neospora caninum hypothetical protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0341 0.0341
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0341 0.0341
Schistosoma mansoni ap endonuclease 0.0023 0.0233 0.0233
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0341 0.0341
Schistosoma mansoni thyroid hormone receptor 0.0176 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0233 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0341 0.1303
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0341 0.1303
Brugia malayi steroid hormone receptor 0.0024 0.0341 0.1303
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0341 0.1303
Schistosoma mansoni ap endonuclease 0.0023 0.0233 0.0233
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0341 0.0403
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0024 0.0341 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0341 0.1303
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0233 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2615 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0233 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0341 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0341 0.1303
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0341 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0341 0.1303
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0233 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0341 0.0341
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0233 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0233 0.0233
Brugia malayi ecdysteroid receptor 0.0024 0.0341 0.1303
Schistosoma mansoni coup transcription factor 0.0024 0.0341 0.0341
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0341 0.0341
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0233 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0233 0.089
Brugia malayi nuclear receptor NHR-88 0.0024 0.0341 0.1303
Echinococcus multilocularis FTZ F1 alpha 0.0024 0.0341 0.0341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0341 0.1303
Schistosoma mansoni hypothetical protein 0.0152 0.8449 0.8449
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0341 0.1303
Loa Loa (eye worm) hypothetical protein 0.0041 0.1404 0.5371
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0233 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0341 0.0341
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0233 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0341 0.0403
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0341 0.0403
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0341 0.0403
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0341 0.1303
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0341 0.1303
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0341 0.1303
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0233 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0341 0.1303
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0024 0.0341 0.1303
Loa Loa (eye worm) hypothetical protein 0.006 0.2615 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.8449 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0341 0.1303
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0341 0.0341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0341 0.1303
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1404 0.5371
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0341 0.0341
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0341 0.0341
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.8449 0.8449
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0341 0.0341
Echinococcus granulosus FTZ F1 alpha 0.0024 0.0341 0.0403
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0341 0.0403
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0341 0.1303
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0341 0.1303
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0233 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0341 0.1303
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0233 0.0275
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0024 0.0341 0.0403
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0233 0.5
Brugia malayi nuclear hormone receptor 0.0024 0.0341 0.1303
Toxoplasma gondii exonuclease III APE 0.0023 0.0233 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0341 0.1303
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0233 0.089
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0024 0.0341 0.0341
Onchocerca volvulus 0.0024 0.0341 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0233 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0341 0.0341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0341 0.1303
Onchocerca volvulus Bile acid receptor homolog 0.0024 0.0341 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0341 0.1303
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0341 0.0403
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2615 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0341 0.0341
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0341 0.0403
Schistosoma mansoni hypothetical protein 0.0041 0.1404 0.1404
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 0.0341 0.5
Schistosoma mansoni thyroid hormone receptor 0.0176 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0341 0.1303
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 0.0341 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0233 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0233 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0341 0.0341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0341 0.1303
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2615 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0341 0.1303
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0341 0.1303

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0447 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.0708 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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 (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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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