Detailed information for compound 1538577

Basic information

Technical information
  • TDR Targets ID: 1538577
  • Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoeth yl] 5-nitrofuran-2-carboxylate
  • MW: 348.264 | Formula: C15H12N2O8
  • H donors: 1 H acceptors: 4 LogP: 1.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1ccc(o1)[N+](=O)[O-])NCc1ccc2c(c1)OCO2
  • InChi: 1S/C15H12N2O8/c18-13(7-22-15(19)11-3-4-14(25-11)17(20)21)16-6-9-1-2-10-12(5-9)24-8-23-10/h1-5H,6-8H2,(H,16,18)
  • InChiKey: LVURFSAQQIWDGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 5-nitrofuran-2-carboxylate
  • 5-nitro-2-furancarboxylic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester
  • 5-nitrofuran-2-carboxylic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-keto-ethyl] ester
  • ZINC03254919
  • T0512-8050
  • Oprea1_699187

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens SUMO/sentrin specific peptidase family member 8 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis Sentrin-specific protease, putative Get druggable targets OG5_129942 All targets in OG5_129942
Neospora caninum hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) Ulp1 protease Get druggable targets OG5_129942 All targets in OG5_129942
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_129942 All targets in OG5_129942
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K08597 sentrin-specific protease 8, putative Get druggable targets OG5_129942 All targets in OG5_129942
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum sentrin-specific protease 1 SUMO/sentrin specific peptidase family member 8 212 aa 197 aa 23.4 %
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0839 1
Echinococcus granulosus sentrin specific protease 8 0.008 0.3418 0.3418
Echinococcus multilocularis sentrin specific protease 8 0.008 0.3418 0.3418
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0839 1
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0839 0.2456
Echinococcus granulosus flap endonuclease 1 0.0031 0.0839 0.0839
Trichomonas vaginalis Sentrin-specific protease, putative 0.008 0.3418 1
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0839 0.0839
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.008 0.3418 0.3418
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0839 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0839 0.2456
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0839 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0839 1
Onchocerca volvulus 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma cruzi hypothetical protein 0.008 0.3418 1
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0016 0 0.5
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.3418 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.3418 1
Loa Loa (eye worm) Ulp1 protease 0.008 0.3418 1
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi Flap endonuclease-1 0.0031 0.0839 0.2456
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0016 0 0.5
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0839 0.2456
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0839 0.2456
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.008 0.3418 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.008 0.3418 1
Schistosoma mansoni flap endonuclease-1 0.0028 0.068 0.068
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.008 0.3418 1
Plasmodium falciparum flap endonuclease 1 0.0031 0.0839 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.11 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 11.1 uM PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9093 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) 7.5686 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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