Detailed information for compound 1416125

Basic information

Technical information
  • TDR Targets ID: 1416125
  • Name: N-methyl-2-[3-oxo-1-[[3-(phenoxy)phenyl]methy l]piperazin-2-yl]-N-(pyrazin-2-ylmethyl)aceta mide
  • MW: 445.514 | Formula: C25H27N5O3
  • H donors: 1 H acceptors: 4 LogP: 1.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C25H27N5O3/c1-29(18-20-16-26-10-11-27-20)24(31)15-23-25(32)28-12-13-30(23)17-19-6-5-9-22(14-19)33-21-7-3-2-4-8-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,28,32)
  • InChiKey: YYYWLZNKBPKZJQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-methyl-2-[3-oxo-1-[[3-(phenoxy)phenyl]methyl]-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide
  • 2-[3-keto-1-[3-(phenoxy)benzyl]piperazin-2-yl]-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
  • N-methyl-2-[3-oxo-1-[[3-(phenoxy)phenyl]methyl]piperazin-2-yl]-N-(pyrazin-2-ylmethyl)ethanamide
  • MLS000732812
  • N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)piperazin-2-yl]-N-(pyrazin-2-ylmethyl)acetamide
  • SMR000316098

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
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 brucei ribonucleoside-diphosphate reductase large chain 0.1793 1 1
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0141 0.0599 0.0063
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1793 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1793 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0141 0.0599 0.0068
Mycobacterium leprae conserved hypothetical protein 0.013 0.0539 0.051
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0143 0.0613 0.0613
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1663 0.926 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0118 0.0118
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1793 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1663 0.926 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0008 0.0008
Loa Loa (eye worm) integrin alpha pat-2 0.0233 0.1126 0.1126
Loa Loa (eye worm) hypothetical protein 0.0078 0.0241 0.0241
Schistosoma mansoni integrin alpha 0.0151 0.066 0.066
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1793 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Loa Loa (eye worm) hypothetical protein 0.0083 0.0274 0.0274
Schistosoma mansoni furin-1 (S08 family) 0.0062 0.0153 0.0153
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0141 0.0599 0.0068
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0141 0.0599 0.0532
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0133 0.0555 0.0555
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1026 0.0817
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0087 0.0294 0.0183
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1793 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Brugia malayi ADAM-TS Spacer 1 family protein 0.0078 0.0241 0.0233
Echinococcus multilocularis integrin alpha 3 0.0116 0.0459 0.035
Echinococcus multilocularis adam 0.0174 0.0789 0.0684
Giardia lamblia High cysteine membrane protein Group 2 0.0053 0.0101 0.5
Mycobacterium ulcerans transcriptional regulator NrdR 0.013 0.0539 0.051
Loa Loa (eye worm) hypothetical protein 0.0078 0.0241 0.0241
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.051 0.2701 0.2236
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114 0.045 0.0442
Loa Loa (eye worm) endoprotease bli-4 0.0143 0.0613 0.0613
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.1574 0.1567
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1793 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0114 0.045 0.045
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1235 0.6824 0.6824
Brugia malayi angiogenesis inhibito 0.0078 0.0241 0.0233
Echinococcus granulosus furin 0.0143 0.0613 0.0506
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1663 0.926 1
Echinococcus granulosus integrin alpha ps 0.0068 0.0185 0.0073
Schistosoma mansoni integrin alpha-ps 0.0068 0.0185 0.0185
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1793 1 1
Brugia malayi MH2 domain containing protein 0.0072 0.0208 0.02
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0141 0.0599 0.0492
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.0964 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.009 0.031 0.02
Loa Loa (eye worm) hypothetical protein 0.0041 0.0032 0.0032
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0133 0.0555 0.0448
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0141 0.0599 0.0532
Brugia malayi endoprotease bli-4 precursor 0.0143 0.0613 0.0605
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1793 1 1
Echinococcus granulosus neuroendocrine convertase 2 0.009 0.031 0.02
Loa Loa (eye worm) reprolysin 0.0133 0.0555 0.0555
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1663 0.926 1
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0141 0.0599 0.0492
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0141 0.0599 0.0532
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0141 0.0599 0.0532
Loa Loa (eye worm) transcription factor SMAD2 0.0072 0.0208 0.0208
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0174 0.0789 0.0789
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0141 0.0599 0.0532
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1793 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.0613 0.0613
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0133 0.0555 0.0448
Brugia malayi Disintegrin family protein 0.0055 0.0113 0.0105
Brugia malayi Integrin alpha pat-2 precursor 0.0151 0.066 0.0652
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0598 0.3201 0.3052
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0141 0.0599 0.0532
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1793 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Loa Loa (eye worm) angiogenesis inhibito 0.0037 0.0008 0.0008
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0087 0.0294 0.0183
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0133 0.0555 0.0555
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0141 0.0599 0.0599
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.1574 0.1574
Brugia malayi celfurPC protein 0.0115 0.0455 0.0448
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Echinococcus granulosus adam 0.0174 0.0789 0.0684
Loa Loa (eye worm) metalloprotease 0.0037 0.0008 0.0008
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0224 0.1076 0.1076
Brugia malayi proprotein convertase 2 0.009 0.031 0.0303
Loa Loa (eye worm) hypothetical protein 0.0119 0.0475 0.0475
Brugia malayi hypothetical protein 0.0174 0.0789 0.0781
Echinococcus multilocularis integrin alpha ps 0.0068 0.0185 0.0073
Echinococcus granulosus integrin alpha 3 0.0116 0.0459 0.035
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0141 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0133 0.0555 0.0555
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0037 0.0008 0.0008
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1026 0.0817
Echinococcus multilocularis 0.0115 0.0455 0.0347
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1663 0.926 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0072 0.0208 0.0208
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1574 0.1428
Echinococcus multilocularis integrin alpha ps 0.0068 0.0185 0.0073
Schistosoma mansoni dihydroceramide desaturase 0.0055 0.0113 0.0113
Brugia malayi neuroendocrine convertase 1 precursor 0.009 0.031 0.0303
Brugia malayi ADAMTS-like protease 0.0078 0.0241 0.0233
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1793 1 1
Brugia malayi Reprolysin 0.0078 0.0242 0.0234
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0964 0.0747
Brugia malayi ribonucleotide reductase 2 0.0141 0.0599 0.0591

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 1.9953 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 35.4813 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
Potency (functional) 50.1187 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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