Detailed information for compound 1319873

Basic information

Technical information
  • TDR Targets ID: 1319873
  • Name: [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4 -fluorophenyl)methoxy]benzoate
  • MW: 387.401 | Formula: C21H22FNO5
  • H donors: 1 H acceptors: 2 LogP: 3.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1ccccc1OCc1ccc(cc1)F)NCC1CCCO1
  • InChi: 1S/C21H22FNO5/c22-16-9-7-15(8-10-16)13-27-19-6-2-1-5-18(19)21(25)28-14-20(24)23-12-17-4-3-11-26-17/h1-2,5-10,17H,3-4,11-14H2,(H,23,24)
  • InChiKey: VIEXKMGTIAVNCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
  • 2-[(4-fluorophenyl)methoxy]benzoic acid [2-oxo-2-(2-tetrahydrofuranylmethylamino)ethyl] ester
  • 2-(4-fluorobenzyl)oxybenzoic acid [2-keto-2-(tetrahydrofurfurylamino)ethyl] ester
  • Oprea1_209388

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 hypothetical protein 0.038 0.053 0.4552
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0058 0.0498
Loa Loa (eye worm) MBCTL1 0.0066 0.0058 0.0256
Brugia malayi Bromodomain containing protein 0.0046 0.0029 0.0211
Loa Loa (eye worm) thymidylate synthase 0.0798 0.116 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0798 0.116 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0798 0.116 1
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.6672 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0046 0.0394
Echinococcus granulosus thymidylate synthase 0.0798 0.116 1
Brugia malayi thymidylate synthase 0.0798 0.116 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0024 0.021
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0798 0.116 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0037 0.0069
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0068 0.0582
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0046 0.0394
Schistosoma mansoni bromodomain containing protein 0.0076 0.0074 0.0638
Brugia malayi mbt repeat family protein 0.0058 0.0046 0.0358
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0058 0.0498
Loa Loa (eye worm) hypothetical protein 0.0066 0.0058 0.0256
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0798 0.116 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.0095 0.0788
Echinococcus multilocularis thymidylate synthase 0.0798 0.116 1
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0046 0.0394
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.6672 1 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0046 0.0394
Onchocerca volvulus 0.0798 0.116 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0798 0.116 0.0665
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.0301 0.2592
Loa Loa (eye worm) hypothetical protein 0.0058 0.0046 0.015
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0024 0.021
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0046 0.015
Loa Loa (eye worm) hypothetical protein 0.0085 0.0088 0.052
Trichomonas vaginalis conserved hypothetical protein 0.038 0.053 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0046 0.0394
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0798 0.116 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0058 0.0462
Loa Loa (eye worm) hypothetical protein 0.0049 0.0033 0.0038
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0058 0.0498
Brugia malayi mbt repeat family protein 0.0058 0.0046 0.0358
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0046 0.0394
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0798 0.116 1
Schistosoma mansoni hypothetical protein 0.035 0.0486 0.419
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0058 0.0498
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0046 0.0394
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0798 0.116 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0068 0.0582
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.0301 0.2592
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0058 0.0498

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 20.5878 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) 26.8545 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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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