Detailed information for compound 1412528

Basic information

Technical information
  • TDR Targets ID: 1412528
  • Name: N-[2-(4-fluorophenyl)ethyl]-4,5-dimethoxy-2-n itrobenzamide
  • MW: 348.326 | Formula: C17H17FN2O5
  • H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C(=O)NCCc2ccc(cc2)F)c(cc1OC)[N+](=O)[O-]
  • InChi: 1S/C17H17FN2O5/c1-24-15-9-13(14(20(22)23)10-16(15)25-2)17(21)19-8-7-11-3-5-12(18)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)
  • InChiKey: GXOYILHSHHQQMD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-fluorophenyl)ethyl]-4,5-dimethoxy-2-nitro-benzamide
  • MLS000663934
  • SMR000270551
  • ZINC02989927
  • STK058790

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
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 serine/threonine protein kinase 0.0114 0.0315 0.192
Schistosoma mansoni biogenic amine (5HT) receptor 0.0166 0.0609 0.3709
Loa Loa (eye worm) hypothetical protein 0.0111 0.0297 0.0078
Loa Loa (eye worm) hypothetical protein 0.0166 0.0609 0.0396
Loa Loa (eye worm) hypothetical protein 0.018 0.0688 0.0477
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0315 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0111 0.0297 0.1626
Echinococcus multilocularis muscleblind protein 1 0.018 0.0688 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0315 0.2009
Loa Loa (eye worm) hypothetical protein 0.0166 0.0609 0.0396
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Loa Loa (eye worm) hypothetical protein 0.035 0.1643 0.1453
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0315 0.5
Giardia lamblia Kinase, PLK 0.0114 0.0315 1
Brugia malayi Muscleblind-like protein 0.018 0.0688 0.3283
Loa Loa (eye worm) hypothetical protein 0.035 0.1643 0.1453
Loa Loa (eye worm) hypothetical protein 0.1837 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.035 0.1643 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1837 1 1
Echinococcus multilocularis serotonin receptor 0.0166 0.0609 0.8309
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0111 0.0297 0.1811
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0315 0.066
Echinococcus multilocularis muscleblind protein 0.018 0.0688 1
Loa Loa (eye worm) hypothetical protein 0.018 0.0688 0.0477
Echinococcus granulosus biogenic amine 5HT receptor 0.0166 0.0609 0.8309
Echinococcus granulosus muscleblind protein 0.018 0.0688 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0315 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Echinococcus multilocularis serotonin receptor 0.0166 0.0609 0.8309
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0111 0.0297 0.1626
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.035 0.1643 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Toxoplasma gondii hypothetical protein 0.1837 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0315 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0315 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0315 0.0096
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0111 0.0297 0.1626
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0315 0.2009
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0111 0.0297 0.1626
Trypanosoma brucei polo-like protein kinase 0.0114 0.0315 0.5
Loa Loa (eye worm) hypothetical protein 0.1837 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0315 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.1413 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.3714 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) 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) 31.6228 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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