Detailed information for compound 1229880

Basic information

Technical information
  • TDR Targets ID: 1229880
  • Name: [2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)p henyl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxa zole-4-carboxylate
  • MW: 416.348 | Formula: C18H19F3N2O6
  • H donors: 1 H acceptors: 3 LogP: 2.63 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOc1ccc(cc1NC(=O)COC(=O)c1c(C)noc1C)C(F)(F)F
  • InChi: 1S/C18H19F3N2O6/c1-10-16(11(2)29-23-10)17(25)28-9-15(24)22-13-8-12(18(19,20)21)4-5-14(13)27-7-6-26-3/h4-5,8H,6-7,9H2,1-3H3,(H,22,24)
  • InChiKey: CNRSQRZJDWROTK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 3,5-dimethylisoxazole-4-carboxylate
  • 3,5-dimethyl-4-isoxazolecarboxylic acid [2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]-2-oxoethyl] ester
  • 3,5-dimethylisoxazole-4-carboxylic acid [2-keto-2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]ethyl] ester
  • [2-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
  • T5346024
  • MLS000057739
  • SMR000068654
  • ZINC03448446

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TAR-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 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 recognition motif domain containing 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 TAR-binding protein 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
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) RNA recognition domain-containing protein domain-containing 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
Echinococcus multilocularis tar DNA binding protein 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.5006 0.2671
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.3056 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.3186 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.3186 0.5
Brugia malayi hypothetical protein 0.0036 0.3186 0.3186
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.3186 0.0187
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.5006 0.2808
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.5006 0.2808
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.3056 1
Leishmania major hypothetical protein, conserved 0.0035 0.3056 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.5006 0.2671
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.3056 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.3056 1
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.3056 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.5006 0.5006
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi Augmenter of liver regeneration 0.0035 0.3056 0.3056
Loa Loa (eye worm) hepatopoietin HPO2 0.0035 0.3056 0.1799
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.3186 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.5006 0.2808
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.3186 0.0187
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.3056 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.3056 1
Brugia malayi TAR-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.5006 0.4101
Brugia malayi hypothetical protein 0.0026 0.1533 0.1533
Entamoeba histolytica hypothetical protein 0.0036 0.3186 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.3056 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.5006 0.2671
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.5006 0.2808

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6535 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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