Detailed information for compound 1292579

Basic information

Technical information
  • TDR Targets ID: 1292579
  • Name: [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-fluorobenzoate
  • MW: 317.272 | Formula: C15H12FN3O4
  • H donors: 1 H acceptors: 3 LogP: 2.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=NOC(=O)c1ccccc1F)Cc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C15H12FN3O4/c16-13-4-2-1-3-12(13)15(20)23-18-14(17)9-10-5-7-11(8-6-10)19(21)22/h1-8H,9H2,(H2,17,18)
  • InChiKey: SHSNAHBZFLWRPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-fluorobenzoic acid [[1-amino-2-(4-nitrophenyl)ethylidene]amino] ester
  • MLS000683310
  • N'-[(2-fluorobenzoyl)oxy]-2-(4-nitrophenyl)ethanimidamide
  • SMR000267671
  • STK323492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis muscleblind protein 1 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
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni alpha glucosidase 0.0044 0.1375 0.2009
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0753 0.0929
Plasmodium vivax SET domain protein, putative 0.003 0.0802 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0013 0.0043 0.005
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1375 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2804 0.3215
Onchocerca volvulus 0.003 0.0802 0.063
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1375 0.1214
Loa Loa (eye worm) hypothetical protein 0.018 0.7325 0.8398
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1375 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.8037 0.9214
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1375 0.1214
Brugia malayi Muscleblind-like protein 0.018 0.7325 0.8398
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1375 0.1214
Brugia malayi Pre-SET motif family protein 0.003 0.0802 0.0919
Brugia malayi Glycosyl hydrolases family 31 protein 0.0016 0.0183 0.021
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0802 0.0849
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1375 0.1576
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1375 0.1214
Brugia malayi Immunoglobulin I-set domain containing protein 0.0013 0.0043 0.005
Echinococcus granulosus tar DNA binding protein 0.0076 0.2804 0.3484
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0802 0.099
Loa Loa (eye worm) hypothetical protein 0.0012 0.0007 0.0008
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1375 0.1214
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1375 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1375 0.1214
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.8722 1
Entamoeba histolytica hypothetical protein 0.0043 0.1366 0.9923
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1375 0.1574
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1366 0.1562
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2804 0.4097
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2804 0.4097
Schistosoma mansoni hypothetical protein 0.0043 0.1366 0.1996
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2804 0.4097
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2804 0.3215
Loa Loa (eye worm) hypothetical protein 0.018 0.7325 0.8398
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2804 0.3215
Schistosoma mansoni cell adhesion molecule 0.0015 0.0131 0.0191
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.8037 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.6845 1
Entamoeba histolytica hypothetical protein 0.0043 0.1366 0.9923
Brugia malayi Pre-SET motif family protein 0.0213 0.8722 1
Brugia malayi hypothetical protein 0.0043 0.1366 0.1566
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1366 0.1996
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1375 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.8037 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0183 0.021
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1375 0.1704
Loa Loa (eye worm) hypothetical protein 0.003 0.0802 0.0919
Schistosoma mansoni alpha-glucosidase 0.0169 0.6845 1
Brugia malayi TAR-binding protein 0.0076 0.2804 0.3215
Loa Loa (eye worm) hypothetical protein 0.0012 0.0007 0.0008
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1375 0.1214
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.8037 0.9214
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2804 0.3381
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1375 0.1214
Echinococcus multilocularis muscleblind protein 1 0.018 0.7325 0.91
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1375 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1375 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2804 0.3215
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2804 0.4097
Loa Loa (eye worm) hypothetical protein 0.0012 0.0007 0.0008
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0802 0.0849
Entamoeba histolytica hypothetical protein 0.0043 0.1366 0.9923
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1366 0.1692
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1375 0.1576
Brugia malayi RNA binding protein 0.0076 0.2804 0.3215
Trypanosoma brucei glucosidase, putative 0.0044 0.1375 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2804 0.4097
Onchocerca volvulus 0.0114 0.4427 0.4323
Echinococcus granulosus muscleblind protein 0.018 0.7325 0.9114
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0802 0.1171
Entamoeba histolytica hypothetical protein 0.0043 0.1366 0.9923
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1375 0.1214
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0802 0.1171
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0802 0.1171
Echinococcus granulosus roundabout 2 0.0015 0.0131 0.0154
Echinococcus multilocularis muscleblind protein 0.018 0.7325 0.91
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.8037 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0802 0.1171

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 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: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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