Detailed information for compound 1392422

Basic information

Technical information
  • TDR Targets ID: 1392422
  • Name: N-(furan-2-ylmethyl)-3,5-dinitrobenzamide
  • MW: 291.216 | Formula: C12H9N3O6
  • H donors: 1 H acceptors: 5 LogP: 1.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])NCc1ccco1
  • InChi: 1S/C12H9N3O6/c16-12(13-7-11-2-1-3-21-11)8-4-9(14(17)18)6-10(5-8)15(19)20/h1-6H,7H2,(H,13,16)
  • InChiKey: ZHIQFBRCXPMETE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-furylmethyl)-3,5-dinitro-benzamide
  • N-(2-furylmethyl)-3,5-dinitrobenzamide
  • N-(furan-2-ylmethyl)-3,5-dinitro-benzamide
  • BAS 00912321
  • N-Furan-2-ylmethyl-3,5-dinitro-benzamide
  • ZINC01751695
  • Oprea1_612405
  • Oprea1_098630
  • MLS000566907
  • SMR000176292
  • ST5181433

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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 multilocularis muscleblind protein 0.018 0.5833 1
Loa Loa (eye worm) hypothetical protein 0.0136 0.3928 0.6463
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0082 0.1629 0.2192
Brugia malayi cathepsin B-like cysteine proteinase 0.0136 0.3928 0.6735
Schistosoma mansoni cathepsin F (C01 family) 0.0082 0.1629 0.4146
Entamoeba histolytica cysteine proteinase, putative 0.0056 0.0518 0.3182
Loa Loa (eye worm) ctsf protein 0.0082 0.1629 0.2192
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Loa Loa (eye worm) cysteine protease 0.0082 0.1629 0.2192
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0136 0.3928 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Toxoplasma gondii cathepsin CPL 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Echinococcus granulosus muscleblind protein 0.018 0.5833 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0082 0.1629 0.2792
Trypanosoma cruzi cysteine peptidase, putative 0.0082 0.1629 0.4146
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Brugia malayi Cathepsin L-like precursor 0.0056 0.0518 0.0888
Entamoeba histolytica cysteine protease, putative 0.0082 0.1629 1
Brugia malayi Papain family cysteine protease containing protein 0.0082 0.1629 0.2792
Echinococcus multilocularis cathepsin b 0.0136 0.3928 0.6735
Onchocerca volvulus 0.0082 0.1629 1
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Onchocerca volvulus Cathepsin L homolog 0.0082 0.1629 1
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Echinococcus multilocularis cysteine protease 0.0082 0.1629 0.2792
Leishmania major cysteine peptidase A (CPA) 0.0082 0.1629 1
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792
Echinococcus granulosus cathepsin b 0.0136 0.3928 0.6735
Brugia malayi cathepsin L-like precursor 0.0056 0.0518 0.0888
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0082 0.1629 1
Trypanosoma cruzi cysteine peptidase, putative 0.0082 0.1629 0.4146
Onchocerca volvulus Cathepsin F homolog 0.0082 0.1629 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0056 0.0518 0.1319
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0136 0.3928 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0082 0.1629 0.2792
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0136 0.3928 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0082 0.1629 0.2192
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792
Onchocerca volvulus 0.0082 0.1629 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0082 0.1629 0.2792
Plasmodium falciparum cysteine proteinase falcipain 3 0.0082 0.1629 1
Echinococcus multilocularis cathepsin b 0.0136 0.3928 0.6735
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0518 0.013
Giardia lamblia Cathepsin B precursor 0.0055 0.0448 0.5
Onchocerca volvulus 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0056 0.0518 0.3182
Echinococcus multilocularis cysteine protease 0.0082 0.1629 0.2792
Echinococcus granulosus cathepsin b 0.0136 0.3928 0.6735
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0055 0.0448 0.2751
Loa Loa (eye worm) fibroinase 0.0082 0.1629 0.2192
Loa Loa (eye worm) hypothetical protein 0.018 0.5833 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.5833 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0055 0.0448 0.2751
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Onchocerca volvulus Cathepsin L homolog 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0082 0.1629 1
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0056 0.0518 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0082 0.1629 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0136 0.3928 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0518 0.013
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Brugia malayi Muscleblind-like protein 0.018 0.5833 1
Trypanosoma cruzi cruzipain precursor, putative 0.0082 0.1629 0.4146
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5833 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0082 0.1629 1
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Onchocerca volvulus 0.0082 0.1629 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1629 0.2192
Giardia lamblia Cathepsin B precursor 0.0055 0.0448 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Entamoeba histolytica cysteine proteinase, putative 0.0082 0.1629 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0056 0.0518 0.0888
Onchocerca volvulus 0.0082 0.1629 1
Trypanosoma cruzi cysteine peptidase, putative 0.0082 0.1629 0.4146
Echinococcus granulosus cathepsin l1 0.0082 0.1629 0.2792
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0055 0.0448 0.114
Plasmodium vivax vivapain-2 0.0082 0.1629 1
Onchocerca volvulus 0.0082 0.1629 1
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Plasmodium vivax vivapain-2 0.0082 0.1629 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0082 0.1629 0.2792
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0082 0.1629 0.2792
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0055 0.0448 0.114
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Schistosoma mansoni cathepsin F (C01 family) 0.0082 0.1629 0.4146
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma cruzi cysteine peptidase, putative 0.0082 0.1629 0.4146
Schistosoma mansoni cathepsin F (C01 family) 0.0056 0.0518 0.1319
Brugia malayi Cathepsin L-like precursor 0.0056 0.0518 0.0888
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.1629 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0136 0.3928 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0082 0.1629 1
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Leishmania major cathepsin L-like protease 0.0082 0.1629 1
Echinococcus granulosus cathepsin l1 0.0056 0.0518 0.0888
Onchocerca volvulus 0.0082 0.1629 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Giardia lamblia Cathepsin B precursor 0.0055 0.0448 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0518 0.013
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0082 0.1629 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0082 0.1629 0.2792
Brugia malayi Cathepsin L-like precursor 0.0082 0.1629 0.2792

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 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 (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] 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) = 35.4813 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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