Detailed information for compound 610011

Basic information

Technical information
  • TDR Targets ID: 610011
  • Name: methyl 2-(3-oxopiperazin-2-yl)acetate
  • MW: 172.182 | Formula: C7H12N2O3
  • H donors: 2 H acceptors: 2 LogP: -1.23 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC1NCCNC1=O
  • InChi: 1S/C7H12N2O3/c1-12-6(10)4-5-7(11)9-3-2-8-5/h5,8H,2-4H2,1H3,(H,9,11)
  • InChiKey: IPEHBEGTVNYMPV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-oxo-2-piperazinyl)acetic acid methyl ester
  • 2-(3-ketopiperazin-2-yl)acetic acid methyl ester
  • methyl 2-(3-oxopiperazin-2-yl)ethanoate
  • SMR000063193
  • (3-Oxo-piperazin-2-yl)-acetic acid methyl ester
  • ARONIS006501
  • BAS 09896277
  • EU-0014250
  • A3311/0140761
  • MLS000058006

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0474 0.441 0.441
Schistosoma mansoni coup transcription factor 0.1005 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0474 0.441 0.441
Brugia malayi nuclear hormone receptor 0.1005 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1005 1 1
Brugia malayi nuclear receptor RXR 0.0474 0.441 0.441
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1005 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0474 0.441 0.441
Brugia malayi hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0936 0.0936
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0474 0.441 0.441
Loa Loa (eye worm) nuclear receptor NHR-67 0.0474 0.441 0.441
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1005 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0474 0.441 0.441
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 0.5009 0.5009
Brugia malayi nuclear hormone receptor 0.0474 0.441 0.441
Brugia malayi nuclear hormone receptor family member odr-7 0.0474 0.441 0.441
Echinococcus granulosus FTZ F1 alpha 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0474 0.441 0.441
Schistosoma mansoni nuclear receptor nhr-48 0.0474 0.441 0.441
Loa Loa (eye worm) nuclear hormone receptor 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1005 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0531 0.5009 0.5009
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1005 1 1
Onchocerca volvulus Bile acid receptor homolog 0.1005 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.1005 1 1
Schistosoma mansoni thyroid hormone receptor 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1005 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1005 1 1
Schistosoma mansoni nuclear receptor 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Brugia malayi hypothetical protein 0.0531 0.5009 0.5009
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0531 0.5009 0.5009
Brugia malayi steroid hormone receptor 0.1005 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0531 0.5009 0.5009
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Brugia malayi tailless protein 0.0474 0.441 0.441
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1005 1 1
Brugia malayi Steroid receptor seven-up type 2 0.1005 1 1
Brugia malayi nuclear receptor NHR-67 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1005 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1005 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) steroid hormone receptor 0.1005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Brugia malayi conserved hypotetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0531 0.5009 0.5009
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1005 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1005 1 1
Schistosoma mansoni nuclear hormone receptor 0.1005 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0531 0.5009 0.5009
Schistosoma mansoni thyroid hormone receptor 0.1005 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.0936 0.0936
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1005 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1005 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Brugia malayi ecdysone receptor 0.0474 0.441 0.441
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1005 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0474 0.441 0.441
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0474 0.441 0.441
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0936 0.0936
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0531 0.5009 0.5009
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1005 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0474 0.441 0.441
Schistosoma mansoni nuclear receptor 0.0474 0.441 0.441
Brugia malayi nuclear receptor NHR-88 0.1005 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0531 0.5009 0.5009
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0474 0.441 0.441
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1005 1 1
Brugia malayi nuclear receptor NHR-88 0.0474 0.441 0.441
Brugia malayi hypothetical protein 0.0531 0.5009 0.5009
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1005 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.0531 0.5009 0.5009
Brugia malayi Nuclear hormone receptor-like 1 0.0531 0.5009 0.5009
Echinococcus multilocularis ecdysone induced protein 78C 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1005 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0474 0.441 0.441
Echinococcus multilocularis thyroid hormone receptor alpha 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Loa Loa (eye worm) DR-78 0.0474 0.441 0.441
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0474 0.441 0.441
Schistosoma mansoni RAR-like nuclear receptor 0.1005 1 1
Schistosoma mansoni nuclear hormone receptor 0.0474 0.441 0.441
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1005 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1005 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.1005 1 1
Onchocerca volvulus 0.1005 1 1
Schistosoma mansoni zinc finger protein 0.0474 0.441 0.441
Brugia malayi photoreceptor-specific nuclear receptor 0.1005 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 0.5009 0.5009
Echinococcus granulosus nuclear receptor nhr 48 0.0474 0.441 0.441
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0474 0.441 0.441
Schistosoma mansoni steroid hormone receptor ad4bp 0.1005 1 1
Schistosoma mansoni nuclear hormone receptor 0.0474 0.441 0.441
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1005 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.1005 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0531 0.5009 0.5009
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1005 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1005 1 1
Brugia malayi hypothetical protein 0.0474 0.441 0.441
Onchocerca volvulus Protein ultraspiracle homolog 0.1005 1 1
Echinococcus multilocularis FTZ F1 alpha 0.1005 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1005 1 1
Brugia malayi Nuclear hormone receptor E75 0.0474 0.441 0.441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1005 1 1
Loa Loa (eye worm) hypothetical protein 0.0474 0.441 0.441
Loa Loa (eye worm) hypothetical protein 0.1005 1 1
Brugia malayi Nuclear hormone receptor E75 0.0474 0.441 0.441
Brugia malayi nuclear receptor RXR 0.0531 0.5009 0.5009

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 7.0795 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
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 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) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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