Detailed information for compound 1290893

Basic information

Technical information
  • TDR Targets ID: 1290893
  • Name: methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]- 3-nitrobenzoate
  • MW: 282.249 | Formula: C12H14N2O6
  • H donors: 1 H acceptors: 4 LogP: 2.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(Nc1ccc(cc1[N+](=O)[O-])C(=O)OC)C
  • InChi: 1S/C12H14N2O6/c1-7(11(15)19-2)13-9-5-4-8(12(16)20-3)6-10(9)14(17)18/h4-7,13H,1-3H3
  • InChiKey: SLZDOUXYQXNESI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[(2-methoxy-1-methyl-2-oxo-ethyl)amino]-3-nitro-benzoate
  • 4-[(2-methoxy-1-methyl-2-oxoethyl)amino]-3-nitrobenzoic acid methyl ester
  • 4-[(2-keto-2-methoxy-1-methyl-ethyl)amino]-3-nitro-benzoic acid methyl ester
  • methyl 4-[(1-methoxy-1-oxo-propan-2-yl)amino]-3-nitro-benzoate
  • SMR000206908
  • methyl 4-[(2-methoxy-1-methyl-2-oxoethyl)amino]-3-nitrobenzoate
  • EU-0096551
  • MLS000583922

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 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) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0069 0.1086 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5843 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0872 0.8027
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0872 0.1492
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0872 0.1492
Loa Loa (eye worm) hypothetical protein 0.0101 0.2448 0.4189
Loa Loa (eye worm) RNA binding protein 0.0064 0.0872 0.1492
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.2448 0.4189
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4298 0.7354
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0872 0.8027
Echinococcus granulosus muscleblind protein 0.018 0.5843 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0872 0.1492
Brugia malayi RNA binding protein 0.0064 0.0872 0.1492
Echinococcus multilocularis muscleblind protein 0.018 0.5843 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.5843 1
Brugia malayi Muscleblind-like protein 0.018 0.5843 1
Brugia malayi TAR-binding protein 0.0064 0.0872 0.1492
Echinococcus granulosus tar DNA binding protein 0.0064 0.0872 0.1492
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.2448 0.4189
Loa Loa (eye worm) hypothetical protein 0.0069 0.1086 0.1859
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0872 0.1492
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0872 0.8027
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0872 0.8027
Brugia malayi MH2 domain containing protein 0.0144 0.4298 0.7354
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4298 0.7354
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.1086 0.1859
Loa Loa (eye worm) hypothetical protein 0.018 0.5843 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0872 0.8027
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.2448 0.4189

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) 11.2202 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 16.5113 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) 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
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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