Detailed information for compound 1349916

Basic information

Technical information
  • TDR Targets ID: 1349916
  • Name: N-(1,3-benzodioxol-5-yl)-1-[[5-[(E)-2-dimethy laminoethenyl]-3-methyl-1,2-oxazol-4-yl]sulfo nyl]piperidine-3-carboxamide
  • MW: 462.519 | Formula: C21H26N4O6S
  • H donors: 1 H acceptors: 4 LogP: 1.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(/C=C/c1onc(c1S(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc2c(c1)OCO2)C)C
  • InChi: 1S/C21H26N4O6S/c1-14-20(18(31-23-14)8-10-24(2)3)32(27,28)25-9-4-5-15(12-25)21(26)22-16-6-7-17-19(11-16)30-13-29-17/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3,(H,22,26)/b10-8+
  • InChiKey: CEMDHTZVUXDXDG-CSKARUKUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-yl)-1-[5-[(E)-2-dimethylaminovinyl]-3-methyl-isoxazol-4-yl]sulfonyl-piperidine-3-carboxamide
  • N-(1,3-benzodioxol-5-yl)-1-[[5-[(E)-2-dimethylaminovinyl]-3-methyl-4-isoxazolyl]sulfonyl]-3-piperidinecarboxamide
  • N-(1,3-benzodioxol-5-yl)-1-[5-[(E)-2-dimethylaminovinyl]-3-methyl-isoxazol-4-yl]sulfonyl-nipecotamide
  • MLS000118816
  • SMR000095756

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox 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
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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 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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Cryptosporidium parvum conserved hypothetical 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
Schistosoma mansoni ap endonuclease 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum 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
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
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
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1418 0.2954 0.2934
Loa Loa (eye worm) integrin alpha pat-2 0.289 0.7236 0.7236
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.1253 0.1763
Loa Loa (eye worm) hypothetical protein 0.1418 0.2954 0.2954
Loa Loa (eye worm) TK/ROR protein kinase 0.0564 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0564 0.0469 0.0469
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0583 0.0525 0.0525
Echinococcus multilocularis integrin beta 2 0.2844 0.7104 1
Brugia malayi Protein kinase domain containing protein 0.0564 0.0469 0.0442
Loa Loa (eye worm) hypothetical protein 0.0438 0.0101 0.0101
Schistosoma mansoni integrin beta subunit 0.2261 0.5407 1
Loa Loa (eye worm) hypothetical protein 0.0413 0.0028 0.0028
Echinococcus multilocularis integrin alpha 3 0.1437 0.3009 0.4236
Echinococcus multilocularis Tolloid protein 1 0.0413 0.0028 0.004
Loa Loa (eye worm) hypothetical protein 0.0413 0.0028 0.0028
Echinococcus multilocularis integrin alpha ps 0.084 0.1273 0.1792
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0413 0.0028 0.0028
Echinococcus granulosus tissue type plasminogen activator 0.0564 0.0469 0.0661
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0413 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0413 0.0028 0.0028
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.1253 0.2317
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0413 0.0028 0.0028
Echinococcus multilocularis integrin alpha ps 0.084 0.1273 0.1792
Brugia malayi Kelch motif family protein 0.0583 0.0525 0.0498
Brugia malayi Kringle domain containing protein 0.0564 0.0469 0.0442
Brugia malayi hypothetical protein 0.0583 0.0525 0.0498
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0413 0.0028 0.0053
Echinococcus granulosus laminin 0.0413 0.0028 0.004
Echinococcus multilocularis tissue type plasminogen activator 0.0564 0.0469 0.0661
Schistosoma mansoni integrin alpha-ps 0.0438 0.0101 0.0187
Loa Loa (eye worm) hypothetical protein 0.1472 0.311 0.311
Schistosoma mansoni integrin alpha-ps 0.084 0.1273 0.2355
Schistosoma mansoni hypothetical protein 0.0564 0.0469 0.0868
Echinococcus granulosus integrin beta 2 0.2844 0.7104 1
Loa Loa (eye worm) hypothetical protein 0.0413 0.0028 0.0028
Schistosoma mansoni integrin alpha 0.1875 0.4282 0.7921
Loa Loa (eye worm) integrin beta-2 0.384 1 1
Loa Loa (eye worm) hypothetical protein 0.0583 0.0525 0.0525
Echinococcus multilocularis fibrillin 1 0.0536 0.0388 0.0547
Trypanosoma cruzi hypothetical protein, conserved 0.0564 0.0469 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.1253 0.1763
Echinococcus granulosus integrin alpha ps 0.084 0.1273 0.1792
Echinococcus granulosus Tolloid protein 1 0.0413 0.0028 0.004
Echinococcus granulosus integrin alpha 3 0.1437 0.3009 0.4236
Plasmodium falciparum cysteine repeat modular protein 1 0.0564 0.0469 0.5
Echinococcus multilocularis laminin 0.0413 0.0028 0.004
Loa Loa (eye worm) hypothetical protein 0.1034 0.1837 0.1837
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0564 0.0469 0.5
Schistosoma mansoni egf-like domain protein 0.0413 0.0028 0.0053
Onchocerca volvulus 0.0564 0.0469 1
Brugia malayi Integrin alpha pat-2 precursor 0.1875 0.4282 0.4266
Loa Loa (eye worm) hypothetical protein 0.0413 0.0028 0.0028
Toxoplasma gondii kringle domain-containing protein 0.0564 0.0469 1
Leishmania major hypothetical protein, conserved 0.0564 0.0469 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 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) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 18.526 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) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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
Potency (functional) = 39.8107 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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