Detailed information for compound 1447759

Basic information

Technical information
  • TDR Targets ID: 1447759
  • Name: [2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylami no)-2-oxoethyl] 4-methylbenzoate
  • MW: 341.358 | Formula: C19H19NO5
  • H donors: 1 H acceptors: 2 LogP: 2.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COC(=O)c1ccc(cc1)C)NCC1COc2c(O1)cccc2
  • InChi: 1S/C19H19NO5/c1-13-6-8-14(9-7-13)19(22)24-12-18(21)20-10-15-11-23-16-4-2-3-5-17(16)25-15/h2-9,15H,10-12H2,1H3,(H,20,21)
  • InChiKey: BLEQZHAPMSDMLR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylamino)-2-oxo-ethyl] 4-methylbenzoate
  • 4-methylbenzoic acid [2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylamino)-2-oxoethyl] ester
  • 4-methylbenzoic acid [2-(2,3-dihydro-1,4-benzodioxin-2-ylmethylamino)-2-keto-ethyl] ester
  • T5545570

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 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 japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Conserved hypothetical 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis 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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum hypothetical 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
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni bromodomain containing 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
Echinococcus granulosus tar DNA binding protein 0.0076 0.7897 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7897 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7897 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.7897 0.8527
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7897 1
Schistosoma mansoni hypothetical protein 0.0025 0.0191 0.0241
Brugia malayi RNA binding protein 0.0076 0.7897 0.7673
Loa Loa (eye worm) hypothetical protein 0.0046 0.3391 0.3541
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0535 0.0678
Schistosoma mansoni bromodomain containing protein 0.0076 0.7886 0.9985
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0535 0.0678
Brugia malayi Bromodomain containing protein 0.0046 0.3378 0.2673
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0535 0.0678
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.7897 0.7673
Loa Loa (eye worm) hypothetical protein 0.0052 0.4163 0.4395
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3737
Loa Loa (eye worm) RNA binding protein 0.0076 0.7897 0.8527
Loa Loa (eye worm) TAR-binding protein 0.0076 0.7897 0.8527
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7897 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3818 0.4014
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9167
Loa Loa (eye worm) hypothetical protein 0.0085 0.9228 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.724 0.9167
Brugia malayi TAR-binding protein 0.0076 0.7897 0.7673
Echinococcus multilocularis tar DNA binding protein 0.0076 0.7897 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7897 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2951 0.3737

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) 5.0119 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 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

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

No literature references available for this target.

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