Detailed information for compound 821855

Basic information

Technical information
  • TDR Targets ID: 821855
  • Name: N-[(1E)-1-(4-bromophenyl)-1-hydroxyimino-2-me thylpropan-2-yl]hydroxylamine
  • MW: 273.126 | Formula: C10H13BrN2O2
  • H donors: 3 H acceptors: 2 LogP: 2.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(/C(=N/O)/c1ccc(cc1)Br)(C)C
  • InChi: 1S/C10H13BrN2O2/c1-10(2,13-15)9(12-14)7-3-5-8(11)6-4-7/h3-6,13-15H,1-2H3/b12-9+
  • InChiKey: OAXNJDAEFNNJEI-FMIVXFBMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-(4-bromophenyl)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine
  • 1-(4-bromophenyl)-2-(hydroxyamino)-2-methyl-propan-1-one oxime
  • 1-(4-bromophenyl)-2-(hydroxyamino)-2-methylpropan-1-one oxime
  • N-[(1E)-1-(4-bromophenyl)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine
  • N-[1-(4-bromophenyl)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine
  • MLS000110279
  • CBMicro_006163
  • BIM-0006131.P001
  • Oprea1_426224
  • SMR000106209

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0227 0.5517 0.5
Trichomonas vaginalis glutaminase, putative 0.033 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0227 0.5517 1
Loa Loa (eye worm) glutaminase 0.033 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0227 0.5517 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0227 0.5517 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0227 0.5517 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0227 0.5517 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0227 0.5517 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0227 0.5517 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0227 0.5517 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0227 0.5517 1
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0227 0.5517 0.5
Schistosoma mansoni glutaminase 0.033 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0227 0.5517 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0227 0.5517 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0227 0.5517 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0227 0.5517 1
Mycobacterium ulcerans glutaminase 0.033 1 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0227 0.5517 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.1859 0.1859
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0227 0.5517 0.5517

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 35.4813 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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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