Detailed information for compound 1272904

Basic information

Technical information
  • TDR Targets ID: 1272904
  • Name: [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]- 4-fluorophenyl] 4-methoxybenzoate
  • MW: 436.429 | Formula: C25H21FO6
  • H donors: 0 H acceptors: 2 LogP: 5.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1C(=O)/C=C/c1ccc(c(c1)OC)OC)F
  • InChi: 1S/C25H21FO6/c1-29-19-9-6-17(7-10-19)25(28)32-22-13-8-18(26)15-20(22)21(27)11-4-16-5-12-23(30-2)24(14-16)31-3/h4-15H,1-3H3/b11-4+
  • InChiKey: GMTBAMFJVQMOIG-NYYWCZLTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
  • [2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluoro-phenyl] 4-methoxybenzoate
  • [2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluoro-phenyl] 4-methoxybenzoate
  • 4-methoxybenzoic acid [2-[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]-4-fluorophenyl] ester
  • 4-methoxybenzoic acid [2-[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]-4-fluorophenyl] ester
  • 4-methoxybenzoic acid [2-[3-(3,4-dimethoxyphenyl)acryloyl]-4-fluoro-phenyl] ester
  • 4-methoxybenzoic acid [2-[(E)-3-(3,4-dimethoxyphenyl)acryloyl]-4-fluoro-phenyl] ester
  • MLS000591021
  • SMR000217823
  • STOCK3S-24204
  • 4-Methoxy-benzoic acid 2-[(E)-3-(3,4-dimethoxy-phenyl)-acryloyl]-4-fluoro-phenyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase No references
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania major ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein 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
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus granulosus tar DNA binding 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
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania braziliensis ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Schistosoma mansoni tar DNA-binding protein 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 granulosus 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase beta-subunit that can functionally substitute for S. cerevisiae PFK2 (YMR205C) Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma congolense ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Mycobacterium ulcerans 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania mexicana 6-phospho-1-fructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans hypothetical protein Get druggable targets OG5_126758 All targets in OG5_126758
Loa Loa (eye worm) 6-phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Leishmania infantum ATP-dependent phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Echinococcus multilocularis 6 phosphofructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K00850 6-phosphofructokinase [EC2.7.1.11], putative Get druggable targets OG5_126758 All targets in OG5_126758
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense ATP-dependent phosphofructokinase,6-phospho-1-fructokinase Get druggable targets OG5_126758 All targets in OG5_126758
Candida albicans phosphofructokinase alpha subunit that can functionally substitute for S. cerevisiae PFK1 (YGR240C) Get druggable targets OG5_126758 All targets in OG5_126758
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis phosphofructokinase, putative Get druggable targets OG5_126758 All targets in OG5_126758
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4952 0.4952
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 1 1
Leishmania major ATP-dependent phosphofructokinase 0.0131 0.9953 0.5
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0.1205 0.5
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0.1205 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0026 0.0349 0.0349
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4952 0.4952
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.9953 0.9953
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0026 0.0349 0.0349
Onchocerca volvulus 0.0022 0 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0026 0.0349 0.0349
Brugia malayi TAR-binding protein 0.0076 0.4952 0.4952
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4952 0.4952
Brugia malayi Carboxylesterase family protein 0.0132 1 1
Brugia malayi phosphofructokinase 0.0131 0.9953 0.9953
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 0.9953 0.5
Brugia malayi RNA binding protein 0.0076 0.4952 0.4952
Echinococcus granulosus tar DNA binding protein 0.0076 0.4952 0.4952
Echinococcus multilocularis glutamate receptor 2 0.0026 0.0349 0.0349
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.9953 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.1205 0.5
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.1205 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0082 0.5477 0.5477
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Onchocerca volvulus 0.0022 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0026 0.0349 0.0349
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.9953 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.9953 0.5
Echinococcus granulosus glutamate NMDA receptor subunit 0.0082 0.5477 0.5477
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0035 0.1205 0.1211
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 0.9953 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4952 0.4952
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Echinococcus granulosus glutamate receptor 2 0.0026 0.0349 0.0349
Brugia malayi 6-phosphofructokinase 0.0131 0.9953 0.9953
Loa Loa (eye worm) phosphofructokinase 0.0131 0.9953 0.9953
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.9953 1
Loa Loa (eye worm) carboxylesterase 0.0132 1 1
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0026 0.0349 0.0349
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 0.9953 1
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.9953 0.9953
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.1205 0.5
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 0.9953 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4952 0.4952
Echinococcus granulosus carboxylesterase 5A 0.0132 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0026 0.0349 0.0349
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4952 0.4952
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0.1205 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0131 0.9953 0.9953
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.1205 0.5
Echinococcus granulosus acetylcholinesterase 0.0132 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.9953 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.9953 1
Trichomonas vaginalis phosphofructokinase, putative 0.0131 0.9953 1
Onchocerca volvulus 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4952 0.4952
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0026 0.0349 0.0349
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0132 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0082 0.5477 0.5477
Toxoplasma gondii 6-phosphofructokinase 0.0035 0.1205 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0026 0.0349 0.0349
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.1205 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0131 0.9953 0.9953
Schistosoma mansoni glutamate receptor NMDA 0.0026 0.0349 0.0349
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 0.9953 0.9953
Schistosoma mansoni 6-phosphofructokinase 0.0131 0.9953 0.9953
Loa Loa (eye worm) hypothetical protein 0.0132 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 0.9953 1
Echinococcus multilocularis acetylcholinesterase 0.0132 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4952 0.4952
Brugia malayi 6-phosphofructokinase 0.0131 0.9953 0.9953
Loa Loa (eye worm) RNA binding protein 0.0076 0.4952 0.4952
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 0.9953 0.5
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.1205 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4952 0.4952
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1205 0.1211
Onchocerca volvulus 0.0022 0 0.5
Onchocerca volvulus 0.0022 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6746 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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