Detailed information for compound 1277365

Basic information

Technical information
  • TDR Targets ID: 1277365
  • Name: 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiper azin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl) acetamide
  • MW: 402.444 | Formula: C20H26N4O5
  • H donors: 1 H acceptors: 3 LogP: 0.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(Cc1nocc1)C
  • InChi: 1S/C20H26N4O5/c1-23(13-15-6-9-29-22-15)19(25)11-16-20(26)21-7-8-24(16)12-14-4-5-17(27-2)18(10-14)28-3/h4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,21,26)
  • InChiKey: NSGSCGILGBYTNL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxo-piperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methyl-acetamide
  • 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide
  • 2-[1-(3,4-dimethoxybenzyl)-3-keto-piperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methyl-acetamide
  • 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxo-piperazin-2-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)ethanamide
  • 2-[1-(3,4-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methylacetamide
  • MLS000733658
  • SMR000317507

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0032 0.0031
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0032 0.0031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0169 0.0169
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0072 0.0065
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.236 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0007 0.0007
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0032 0.0025
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0032 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0137
Onchocerca volvulus 0.0033 0.0072 0.5
Trypanosoma brucei unspecified product 0.0023 0.0032 0.0031
Echinococcus granulosus fructose 16 bisphosphatase 1 0.236 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0032 0.0032
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0169 0.0169
Loa Loa (eye worm) hypothetical protein 0.0023 0.0032 0.0032
Onchocerca volvulus 0.0033 0.0072 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0072 0.0072
Echinococcus granulosus lamin dm0 0.0033 0.0072 0.0072
Schistosoma mansoni lamin 0.0033 0.0072 0.004
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0878 0.3677 0.3656
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0878 0.3677 0.3656
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0032 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0072 0.0072
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0072 0.0072
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.236 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0032 0.0031
Echinococcus multilocularis lamin dm0 0.0033 0.0072 0.0072
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0169 0.0169
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0032 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0032 0.0032
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0169 0.0169
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0032 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0072 0.004
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0032 0.0032
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0032 0.5
Echinococcus multilocularis lamin 0.0033 0.0072 0.0072
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0169 0.0161
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.236 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Leishmania major 0.236 1 1
Echinococcus multilocularis musashi 0.0033 0.0072 0.0072
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0137
Echinococcus granulosus lamin 0.0033 0.0072 0.0072
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0878 0.3677 0.3676
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0032 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0032 0.0025
Loa Loa (eye worm) hypothetical protein 0.0032 0.0069 0.0069
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0032 0.0032
Toxoplasma gondii fructose-bisphospatase II 0.236 1 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0032 0.0032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0169 0.0169
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0032 0.5
Brugia malayi intermediate filament protein 0.0033 0.0072 0.0065
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0032 0.0031
Loa Loa (eye worm) hypothetical protein 0.0033 0.0072 0.0072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0169 0.0137
Echinococcus granulosus dna polymerase eta 0.0023 0.0032 0.0032
Echinococcus multilocularis dna polymerase eta 0.0023 0.0032 0.0032
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0032 0.0031
Schistosoma mansoni fructose-16-bisphosphatase-related 0.236 1 1
Schistosoma mansoni lamin 0.0033 0.0072 0.004
Giardia lamblia DINP protein human, muc B family 0.0023 0.0032 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.236 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.236 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 31.6228 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 (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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