Detailed information for compound 1291112

Basic information

Technical information
  • TDR Targets ID: 1291112
  • Name: methyl 4-[(3-bromophenyl)amino]-4-oxobutanoat e
  • MW: 286.122 | Formula: C11H12BrNO3
  • H donors: 1 H acceptors: 2 LogP: 1.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC(=O)Nc1cccc(c1)Br
  • InChi: 1S/C11H12BrNO3/c1-16-11(15)6-5-10(14)13-9-4-2-3-8(12)7-9/h2-4,7H,5-6H2,1H3,(H,13,14)
  • InChiKey: VSUANZCKMBHIMU-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 4-[(3-bromophenyl)amino]-4-oxo-butanoate
  • 4-[(3-bromophenyl)amino]-4-oxobutanoic acid methyl ester
  • 4-[(3-bromophenyl)amino]-4-keto-butyric acid methyl ester
  • ZINC00050322
  • CBMicro_037773
  • MLS000085649
  • SMR000020778
  • A0648/0030111
  • EU-0017409
  • Oprea1_856137
  • BIM-0037759.P001

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Excitatory amino acid transporter 0.0131 0.2687 0.2868
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.03 0.9372 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Loa Loa (eye worm) hypothetical protein 0.03 0.9372 1
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0131 0.2687 0.2868
Echinococcus multilocularis excitatory amino acid transporter 2 0.0131 0.2687 0.2868
Echinococcus multilocularis excitatory amino acid transporter 3 0.0131 0.2687 0.2868
Loa Loa (eye worm) hypothetical protein 0.0222 0.6268 0.6688
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0151 0.348 0.3714
Loa Loa (eye worm) excitatory amino acid transporter 0.0131 0.2687 0.2868
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Loa Loa (eye worm) hypothetical protein 0.03 0.9372 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.6268 0.6688
Brugia malayi Peptidase family M13 containing protein 0.03 0.9372 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0151 0.348 0.3714
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Brugia malayi Carboxylesterase family protein 0.0143 0.3132 0.3342
Schistosoma mansoni endothelin-converting enzyme-related 0.0073 0.0377 0.0402
Echinococcus granulosus Excitatory amino acid transporter 0.0131 0.2687 0.2868
Echinococcus multilocularis excitatory amino acid transporter 2 0.0131 0.2687 0.2868
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0131 0.2687 0.2868
Echinococcus multilocularis neutral amino acid transporter A 0.0131 0.2687 0.2868
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0073 0.0377 0.0402
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0073 0.0377 0.0402
Echinococcus granulosus neutral amino acid transporter 0.0131 0.2687 0.2868
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0151 0.348 0.3714
Echinococcus multilocularis neutral amino acid transporter A 0.0131 0.2687 0.2868
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.6631 0.5392
Echinococcus granulosus acetylcholinesterase 0.0143 0.3132 0.3342
Echinococcus granulosus acetylcholinesterase 0.0143 0.3132 0.3342
Echinococcus multilocularis endothelin converting enzyme 1 0.03 0.9372 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Brugia malayi Carboxylesterase family protein 0.0143 0.3132 0.3342
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0073 0.0377 0.0402
Schistosoma mansoni neprilysin-2 (M13 family) 0.0151 0.348 0.3714
Loa Loa (eye worm) peptidase family M13 containing protein 0.0222 0.6268 0.6688
Echinococcus granulosus excitatory amino acid transporter 2 0.0131 0.2687 0.2868
Loa Loa (eye worm) carboxylesterase 0.0143 0.3132 0.3342
Echinococcus granulosus neutral amino acid transporter A 0.0131 0.2687 0.2868
Schistosoma mansoni neprilysin 0.0078 0.0584 0.0623
Echinococcus granulosus sodium:dicarboxylate symporter 0.0131 0.2687 0.2868
Mycobacterium leprae probable zinc metalloprotease 0.03 0.9372 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.03 0.9372 1
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0073 0.0377 0.0402
Loa Loa (eye worm) peptidase family M13 containing protein 0.0222 0.6268 0.6688
Echinococcus multilocularis acetylcholinesterase 0.0143 0.3132 0.3342
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Loa Loa (eye worm) hypothetical protein 0.0227 0.6475 0.6909
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0131 0.2687 0.2868
Loa Loa (eye worm) hypothetical protein 0.03 0.9372 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.03 0.9372 0.9141
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0143 0.3132 0.3342
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0078 0.0584 0.0623
Loa Loa (eye worm) zinc metallopeptidase 4 0.0073 0.0377 0.0402
Echinococcus multilocularis carboxylesterase 5A 0.0143 0.3132 0.3342
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Echinococcus granulosus Excitatory amino acid transporter 0.0131 0.2687 0.2868
Echinococcus granulosus excitatory amino acid transporter 2 0.0131 0.2687 0.2868
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0151 0.348 0.3714
Loa Loa (eye worm) hypothetical protein 0.0143 0.3132 0.3342
Chlamydia trachomatis glutamate symporter 0.0131 0.2687 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.0584 0.0623
Echinococcus granulosus neutral amino acid transporter A 0.0131 0.2687 0.2868
Toxoplasma gondii peptidase family M13 protein 0.03 0.9372 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.3371 0.3598
Echinococcus multilocularis Excitatory amino acid transporter 0.0131 0.2687 0.2868
Echinococcus granulosus excitatory amino acid transporter 3 0.0131 0.2687 0.2868
Echinococcus multilocularis acetylcholinesterase 0.0143 0.3132 0.3342
Onchocerca volvulus 0.0149 0.3371 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.6268 0.6688
Brugia malayi peptidase family M13 containing protein 0.0073 0.0377 0.0402
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.03 0.9372 1
Echinococcus multilocularis neutral amino acid transporter A 0.0131 0.2687 0.2868
Loa Loa (eye worm) hypothetical protein 0.0222 0.6268 0.6688
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0131 0.2687 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0143 0.3132 0.3342
Echinococcus multilocularis Excitatory amino acid transporter 0.0131 0.2687 0.2868
Echinococcus granulosus carboxylesterase 5A 0.0143 0.3132 0.3342
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0073 0.0377 0.0402
Loa Loa (eye worm) hypothetical protein 0.0143 0.3132 0.3342

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 25.1189 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 Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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