Detailed information for compound 1266435

Basic information

Technical information
  • TDR Targets ID: 1266435
  • Name: 2-[(E)-4-(2-carboxyphenoxy)-4-oxobut-2-enoyl] oxybenzoic acid
  • MW: 356.283 | Formula: C18H12O8
  • H donors: 2 H acceptors: 6 LogP: 2.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Oc1ccccc1C(=O)O)/C=C/C(=O)Oc1ccccc1C(=O)O
  • InChi: 1S/C18H12O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-10H,(H,21,22)(H,23,24)/b10-9+
  • InChiKey: DMCJLRGWPYVYCQ-MDZDMXLPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(2-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid
  • 2-[(E)-4-(2-carboxyphenoxy)-4-oxo-but-2-enoyl]oxybenzoic acid
  • 2-[4-(2-carboxyphenoxy)-4-oxo-but-2-enoyl]oxybenzoic acid
  • 2-[(E)-4-(2-carboxyphenoxy)-1,4-dioxobut-2-enoxy]benzoic acid
  • 2-[4-(2-carboxyphenoxy)-1,4-dioxobut-2-enoxy]benzoic acid
  • 2-[(E)-4-(2-carboxyphenoxy)-4-keto-but-2-enoyl]oxybenzoic acid
  • 2-[4-(2-carboxyphenoxy)-4-keto-but-2-enoyl]oxybenzoic acid
  • SPBio_000009
  • NCGC00095913-01
  • SPECTRUM1505324
  • Spectrum2_000005

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Doublecortin family protein 0.0019 0.0009 0.0013
Schistosoma mansoni polycystin 1-related 0.0019 0.0009 0.0011
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.07 0.0809
Schistosoma mansoni kinesin eg-5 0.0079 0.1018 0.1176
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0009 0.0009
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.07 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.07 0.0809
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.07 0.5
Plasmodium vivax kinesin-5 0.0079 0.1018 1
Plasmodium falciparum kinesin-5 0.0079 0.1018 1
Brugia malayi hypothetical protein 0.0019 0.0009 0.0013
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0118 0.0165
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0019 0.0009 0.0011
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0009 0.0093
Onchocerca volvulus 0.0438 0.7142 1
Echinococcus multilocularis kinesin family 1 0.0606 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0608 0.0608
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0009 0.0009
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0888 0.0888
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.07 0.07
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0888 0.1025
Brugia malayi Cytochrome P450 family protein 0.0026 0.0118 0.0165
Brugia malayi hypothetical protein 0.0019 0.0009 0.0013
Loa Loa (eye worm) hypothetical protein 0.0019 0.0009 0.0013
Echinococcus multilocularis Protein lozenge 0.0055 0.0614 0.0614
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0009 0.0013
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0888 0.1243
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0009 0.0009
Brugia malayi Kinesin motor domain containing protein 0.0079 0.1018 0.1426
Brugia malayi jmjC domain containing protein 0.0071 0.0888 0.1243
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.07 0.07
Toxoplasma gondii kinesin motor domain-containing protein 0.0079 0.1018 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0888 0.1025
Schistosoma mansoni lozenge 0.0055 0.0614 0.0709
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0888 0.0888
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.07 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0009 0.0009
Schistosoma mansoni rab6-interacting 0.0019 0.0009 0.0011
Loa Loa (eye worm) kinesin-like protein KLP2 0.0079 0.1018 0.1426
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.07 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0888 0.1025
Schistosoma mansoni loxhd1 0.0019 0.0009 0.0011
Loa Loa (eye worm) hypothetical protein 0.0019 0.0009 0.0013
Entamoeba histolytica kinesin, putative 0.0079 0.1018 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0888 0.0888
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0009 0.0009
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.07 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0888 0.0888
Loa Loa (eye worm) hypothetical protein 0.0438 0.7142 1
Schistosoma mansoni rab6-interacting 0.0019 0.0009 0.0011
Schistosoma mansoni hypothetical protein 0.0527 0.8659 1
Schistosoma mansoni lipoxygenase 0.0019 0.0009 0.0011
Giardia lamblia Kinesin-5 0.0079 0.1018 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.07 0.688
Echinococcus granulosus RUN 0.0019 0.0009 0.0009
Echinococcus multilocularis RUN 0.0019 0.0009 0.0009
Brugia malayi jmjC domain containing protein 0.0071 0.0888 0.1243
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0608 0.0608
Brugia malayi hypothetical protein 0.0438 0.7142 1
Loa Loa (eye worm) runx1 0.0055 0.0614 0.0859
Loa Loa (eye worm) hypothetical protein 0.0438 0.7142 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0 0.5
Schistosoma mansoni lipoxygenase 0.0055 0.0608 0.0702
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0009 0.0093

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 99.91828981 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 104.784021 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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.
 
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

1 literature reference was collected for this gene.

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