Detailed information for compound 1331404

Basic information

Technical information
  • TDR Targets ID: 1331404
  • Name: [2-(4-methylphenyl)-2-oxoethyl] 4-oxo-4-[[4-( phenoxy)phenyl]amino]butanoate
  • MW: 417.454 | Formula: C25H23NO5
  • H donors: 1 H acceptors: 3 LogP: 4.16 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Oc1ccccc1)CCC(=O)OCC(=O)c1ccc(cc1)C
  • InChi: 1S/C25H23NO5/c1-18-7-9-19(10-8-18)23(27)17-30-25(29)16-15-24(28)26-20-11-13-22(14-12-20)31-21-5-3-2-4-6-21/h2-14H,15-17H2,1H3,(H,26,28)
  • InChiKey: TXIILXBZDQONIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(4-methylphenyl)-2-oxo-ethyl] 4-oxo-4-[[4-(phenoxy)phenyl]amino]butanoate
  • 4-oxo-4-[[4-(phenoxy)phenyl]amino]butanoic acid [2-(4-methylphenyl)-2-oxoethyl] ester
  • 4-keto-4-[[4-(phenoxy)phenyl]amino]butyric acid [2-keto-2-(4-methylphenyl)ethyl] ester
  • STK269686
  • NCGC00099653-01
  • ZINC02844200

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.2703 0.7176
Echinococcus multilocularis GPCR, family 2 0.0051 0.2703 0.7176
Schistosoma mansoni hypothetical protein 0.0111 0.6623 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3767 0.5688
Schistosoma mansoni hypothetical protein 0.0051 0.2703 0.4082
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3767 0.1458
Schistosoma mansoni hypothetical protein 0.0051 0.2703 0.4082
Loa Loa (eye worm) hypothetical protein 0.0162 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3767 0.5688
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.8265 0.7622
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.8265 0.7622
Brugia malayi TAR-binding protein 0.0067 0.3767 0.1458
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.6623 0.5371
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.2703 0.7176
Loa Loa (eye worm) RNA binding protein 0.0067 0.3767 0.1458
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3767 0.5688
Echinococcus granulosus GPCR family 2 0.0051 0.2703 0.7176
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0067 0.3767 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3767 0.5688
Brugia malayi MH2 domain containing protein 0.0136 0.8265 0.7622
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.2703 0.7176
Schistosoma mansoni hypothetical protein 0.0051 0.2703 0.4082
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3767 0.1458
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.2703 0.7176
Schistosoma mansoni hypothetical protein 0.0051 0.2703 0.4082
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3767 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3767 0.1458
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3767 0.5688
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 1 1
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Brugia malayi RNA binding protein 0.0067 0.3767 0.1458
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.6623 0.5371
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 100 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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