Detailed information for compound 1328313

Basic information

Technical information
  • TDR Targets ID: 1328313
  • Name: 3,4,5-trimethoxy-N-[2-(4-phenylpiperazin-1-yl )-2-pyridin-3-ylethyl]benzamide
  • MW: 476.567 | Formula: C27H32N4O4
  • H donors: 1 H acceptors: 2 LogP: 3.2 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(c1cccnc1)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C27H32N4O4/c1-33-24-16-21(17-25(34-2)26(24)35-3)27(32)29-19-23(20-8-7-11-28-18-20)31-14-12-30(13-15-31)22-9-5-4-6-10-22/h4-11,16-18,23H,12-15,19H2,1-3H3,(H,29,32)
  • InChiKey: ACWLOSOXSVKTQK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,4,5-trimethoxy-N-[2-(4-phenylpiperazin-1-yl)-2-(3-pyridyl)ethyl]benzamide
  • 3,4,5-trimethoxy-N-[2-(4-phenyl-1-piperazinyl)-2-(3-pyridyl)ethyl]benzamide
  • 3,4,5-trimethoxy-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-yl-ethyl]benzamide
  • SMR000016913
  • MLS000102725

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
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
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0028 1
Brugia malayi Pre-SET motif family protein 0.0221 0.2497 0.2497
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0285 0.3376 0.3376
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3279 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0028 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Trypanosoma brucei Emopamil binding protein, putative 0.0285 0.3376 0.3376
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0028 0.0028
Onchocerca volvulus Huntingtin homolog 0.013 0.1233 0.36
Brugia malayi beta-lactamase family protein 0.0043 0.0028 0.0028
Mycobacterium ulcerans hypothetical protein 0.0043 0.0028 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.5
Onchocerca volvulus 0.0285 0.3376 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0028 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0028 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.2497 0.2497
Loa Loa (eye worm) hypothetical protein 0.039 0.483 0.483
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Leishmania major hypothetical protein, conserved 0.0043 0.0028 0.0028
Onchocerca volvulus Huntingtin homolog 0.013 0.1233 0.36
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0028 1
Leishmania major hypothetical protein, conserved 0.0285 0.3376 0.3376
Loa Loa (eye worm) beta-lactamase 0.0043 0.0028 0.0028
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0028 0.0028
Brugia malayi hypothetical protein 0.013 0.1233 0.1233
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0028 1
Leishmania major C-8 sterol isomerase-like protein 0.0762 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0028 0.0028
Brugia malayi beta-lactamase 0.0043 0.0028 0.0028
Trypanosoma brucei C-8 sterol isomerase, putative 0.0762 1 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0043 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.013 0.1233 0.1233
Mycobacterium leprae Probable lipase LipE 0.0043 0.0028 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.1233 0.1233
Mycobacterium ulcerans lipase LipD 0.0043 0.0028 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0028 0.0028
Trypanosoma cruzi Emopamil binding protein, putative 0.0285 0.3376 0.3376
Loa Loa (eye worm) hypothetical protein 0.0762 1 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0285 0.3376 0.3376
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0762 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0028 0.5
Trypanosoma cruzi Emopamil binding protein, putative 0.0285 0.3376 0.3376
Trichomonas vaginalis set domain proteins, putative 0.0252 0.2921 1
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0285 0.3376 0.3376
Onchocerca volvulus 0.0252 0.2921 0.8642
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0028 0.0028
Mycobacterium ulcerans beta-lactamase 0.0043 0.0028 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 3.406 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) = 3.5481 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 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) 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) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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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