Detailed information for compound 1858940

Basic information

Technical information
  • TDR Targets ID: 1858940
  • Name: 2-[2-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl] hydrazinylidene]methyl]phenoxy]acetic acid
  • MW: 373.335 | Formula: C18H16FN3O5
  • H donors: 3 H acceptors: 4 LogP: 1.84 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CNC(=O)c1ccc(cc1)F)N/N=C/c1ccccc1OCC(=O)O
  • InChi: 1S/C18H16FN3O5/c19-14-7-5-12(6-8-14)18(26)20-10-16(23)22-21-9-13-3-1-2-4-15(13)27-11-17(24)25/h1-9H,10-11H2,(H,20,26)(H,22,23)(H,24,25)/b21-9+
  • InChiKey: BTQCBWVHGGJAOC-ZVBGSRNCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
  • 2-[2-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazono]methyl]phenoxy]acetic acid
  • 2-[2-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazono]methyl]phenoxy]acetic acid
  • 2-[2-[(E)-[[2-[[(4-fluorophenyl)-oxomethyl]amino]-1-oxoethyl]hydrazono]methyl]phenoxy]acetic acid
  • 2-[2-[[[2-[[(4-fluorophenyl)-oxomethyl]amino]-1-oxoethyl]hydrazono]methyl]phenoxy]acetic acid
  • 2-[2-[(E)-[2-[(4-fluorophenyl)carbonylamino]ethanoylhydrazinylidene]methyl]phenoxy]ethanoic acid
  • 2-[2-[[2-[(4-fluorophenyl)carbonylamino]ethanoylhydrazinylidene]methyl]phenoxy]ethanoic acid
  • STOCK1S-67384
  • (2-{[2-(4-Fluoro-benzoylamino)-acetyl]-hydrazonomethyl}-phenoxy)-acetic acid
  • MLS000776862
  • SMR000413260

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum 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
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) PLK/PLK1 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 cruzi 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
Schistosoma mansoni serine/threonine protein 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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
Echinococcus granulosus serine:threonine protein kinase PLK1 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
Onchocerca volvulus Serine\/threonine kinase homolog 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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
Trichomonas vaginalis CAMK family protein kinase 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0401 0.0401
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0401 0.0513
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0401 0.0513
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3554 0.4546
Brugia malayi nuclear receptor NHR-88 0.0012 0.0401 0.0401
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0401 0.0513
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0401 0.0513
Brugia malayi steroid hormone receptor 0.0012 0.0401 0.0401
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0263 0.0336
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0401 0.0513
Echinococcus multilocularis Smad4 0.001 0.0263 0.0336
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3554 0.4546
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.7818 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0401 0.0513
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.7818 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0263 0.0336
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0401 0.0401
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0401 0.0513
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3554 0.3554
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0263 0.0336
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0401 0.0401
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7818 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0401 0.0513
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3554 0.3554
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Echinococcus granulosus Smad4 0.001 0.0263 0.0336
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0263 0.0263
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0401 0.0513
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3554 0.4546
Schistosoma mansoni hypothetical protein 0.0042 0.2578 0.3298
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.7818 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0401 0.0513
Brugia malayi MH1 domain containing protein 0.001 0.0263 0.0263
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0401 0.0513
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0401 0.0401
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0401 0.0513
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.2578 0.3298
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0401 0.0513
Schistosoma mansoni smad1 5 8 and 0.001 0.0263 0.0336
Schistosoma mansoni smad1 5 8 and 0.001 0.0263 0.0336
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0401 0.0513
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0263 0.0336
Schistosoma mansoni Smad4 0.001 0.0263 0.0336
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3554 0.4546
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0401 0.0401
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0401 0.0401
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0401 0.0401
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0401 0.0513
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0401 0.0513
Brugia malayi MH2 domain containing protein 0.001 0.0263 0.0263
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.2578 0.3298
Brugia malayi hypothetical protein 0.0042 0.2578 0.2578
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0263 0.0336
Brugia malayi ecdysteroid receptor 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0401 0.0401
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0401 0.0513
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0263 0.0263
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Schistosoma mansoni kinase 0.0058 0.3753 0.48
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0401 0.0401
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0401 0.0401
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0401 0.0513
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0401 0.0401
Echinococcus granulosus smad 0.001 0.0263 0.0336
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0401 0.0513
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0401 0.0401
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0401 0.0513
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0401 0.0513
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.7818 0.7818
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3554 0.4546
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0401 0.0513
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0401 0.0513
Echinococcus multilocularis smad 0.001 0.0263 0.0336
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.2578 0.3298
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0401 0.0513
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0401 0.0513
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0263 0.0336
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.7818 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0401 0.0513
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.7818 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0012 0.0401 0.0401
Loa Loa (eye worm) Smad1 0.001 0.0263 0.0263
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0401 0.0513
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.7818 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.0401 0.0513
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.7818 0.7818
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.7818 1
Brugia malayi MH2 domain containing protein 0.001 0.0263 0.0263
Trypanosoma brucei polo-like protein kinase 0.0114 0.7818 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3554 0.4546
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3554 0.4546
Brugia malayi MH1 domain containing protein 0.001 0.0263 0.0263
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0401 0.0401
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0401 0.0513
Brugia malayi nuclear hormone receptor 0.0012 0.0401 0.0401
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0401 0.0401
Giardia lamblia Kinase, PLK 0.0114 0.7818 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0401 0.0513
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0401 0.0401
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.7818 0.5
Schistosoma mansoni smad 0.001 0.0263 0.0336
Brugia malayi Smad1 0.001 0.0263 0.0263
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0401 0.0401
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0401 0.0401
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0401 0.0513

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 8.4368 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) 10.4179 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) 22.3872 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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