Detailed information for compound 1352194

Basic information

Technical information
  • TDR Targets ID: 1352194
  • Name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)me thyl]-2-[1-[(2-methylphenyl)methyl]-3-oxopipe razin-2-yl]acetamide
  • MW: 371.434 | Formula: C19H25N5O3
  • H donors: 1 H acceptors: 4 LogP: 0.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)Cc1ccccc1C
  • InChi: 1S/C19H25N5O3/c1-13-6-4-5-7-15(13)11-24-9-8-20-19(26)16(24)10-18(25)23(3)12-17-22-21-14(2)27-17/h4-7,16H,8-12H2,1-3H3,(H,20,26)
  • InChiKey: IJWVVCWERJVNPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxo-piperazin-2-yl]acetamide
  • N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxo-2-piperazinyl]acetamide
  • 2-[3-keto-1-(2-methylbenzyl)piperazin-2-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
  • N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxo-piperazin-2-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0098 0.1787
Echinococcus granulosus chromobox protein 1 0.0084 0.0547 0.1008
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0547 0.2187
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0547 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.005 0.507
Loa Loa (eye worm) hypothetical protein 0.0229 0.2502 1
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0547 0.2523
Loa Loa (eye worm) hypothetical protein 0.0047 0.005 0.0198
Echinococcus granulosus neuropeptide receptor A26 0.0447 0.5428 1
Brugia malayi chromobox protein homolog 3 0.0047 0.005 0.0198
Onchocerca volvulus 0.0047 0.0044 0.4544
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0547 1
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0643 0.8075 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3153 0.3905
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0044 0.0178
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0643 0.8075 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.005 0.0906
Brugia malayi hypothetical protein 0.0229 0.2502 1
Schistosoma mansoni hypothetical protein 0.0205 0.2169 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.005 0.0906
Echinococcus multilocularis chromobox protein 1 0.0084 0.0547 0.0547
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Toxoplasma gondii pantoate-beta-alanine ligase 0.0643 0.8075 1
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.2502 0.2502
Echinococcus granulosus neuropeptide s receptor 0.0447 0.5428 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.0044 0.0205
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0643 0.8075 1
Schistosoma mansoni hypothetical protein 0.0205 0.2169 1
Echinococcus multilocularis neuropeptide s receptor 0.0447 0.5428 0.5428
Echinococcus multilocularis chromobox protein 1 0.0084 0.0547 0.0547
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.2502 0.4609
Brugia malayi Heterochromatin protein 1 0.0084 0.0547 0.2187
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0098 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.0547 0.1008
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni chromobox protein 0.0084 0.0547 0.2523
Schistosoma mansoni hypothetical protein 0.0047 0.0044 0.0205
Echinococcus granulosus geminin 0.0205 0.2169 0.3996
Echinococcus multilocularis geminin 0.0205 0.2169 0.2169
Echinococcus multilocularis neuropeptide receptor A26 0.0447 0.5428 0.5428
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0098 0.1787

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0708 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
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 28.1838 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) 35.4813 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 for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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