Detailed information for compound 1890536

Basic information

Technical information
  • TDR Targets ID: 1890536
  • Name: (3E)-3-methoxyimino-2-[[oxo-[4-(trifluorometh yl)phenyl]methyl]amino]propanoic acid methyl ester
  • MW: 318.249 | Formula: C13H13F3N2O4
  • H donors: 1 H acceptors: 2 LogP: 2.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(NC(=O)c1ccc(cc1)C(F)(F)F)/C=N/OC
  • InChi: 1S/C13H13F3N2O4/c1-21-12(20)10(7-17-22-2)18-11(19)8-3-5-9(6-4-8)13(14,15)16/h3-7,10H,1-2H3,(H,18,19)/b17-7+
  • InChiKey: HTBJNJJEYXGXLW-REZTVBANSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3E)-3-methoxyimino-2-[[4-(trifluoromethyl)benzoyl]amino]propionic acid methyl ester
  • 3-methoxyimino-2-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid methyl ester
  • 3-methoxyimino-2-[[4-(trifluoromethyl)benzoyl]amino]propionic acid methyl ester
  • 6E-948
  • methyl (3E)-3-methoxyimino-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
  • methyl (3E)-3-methoxyimino-2-[[4-(trifluoromethyl)phenyl]carbonylamino]propanoate
  • methyl 3-(methoxyimino)-2-{[4-(trifluoromethyl)benzoyl]amino}propanoate
  • methyl 3-methoxyimino-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
  • methyl 3-methoxyimino-2-[[4-(trifluoromethyl)phenyl]carbonylamino]propanoate
  • MLS000721806
  • SMR000336961

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0984 0.2839 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0984 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.044 0.0405 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.2582 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0984 0.2839 0.2839
Chlamydia trachomatis biotin carboxylase 0.0893 0.2433 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0984 0.2839 0.2839
Leishmania major carboxylase, putative 0.0984 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0984 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0984 0.2839 0.5074
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2582 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1869 0.6803 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.2582 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0984 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0984 0.2839 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.044 0.0405 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0984 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0984 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0984 0.2839 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2582 1 1
Trypanosoma brucei unspecified product 0.0647 0.1329 0.1329
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2582 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1869 0.6803 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.2582 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0984 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0984 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0984 0.2839 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1599 0.5594 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0984 0.2839 0.5074
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0984 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2492 0.9595 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0984 0.2839 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2819 0.2819
Toxoplasma gondii pyruvate carboxylase 0.0984 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.2492 0.9595 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0984 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0083 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) 2.5918 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 16.5113 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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