Detailed information for compound 1434838

Basic information

Technical information
  • TDR Targets ID: 1434838
  • Name: N-(2-dimethylaminoethyl)-N-[[1-[(2-methoxyphe nyl)methyl]piperidin-3-yl]methyl]-4-methylben zamide
  • MW: 423.591 | Formula: C26H37N3O2
  • H donors: 0 H acceptors: 1 LogP: 4.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccc(cc1)C)CCN(C)C
  • InChi: 1S/C26H37N3O2/c1-21-11-13-23(14-12-21)26(30)29(17-16-27(2)3)19-22-8-7-15-28(18-22)20-24-9-5-6-10-25(24)31-4/h5-6,9-14,22H,7-8,15-20H2,1-4H3
  • InChiKey: ODQBNNQLEDMAPQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-N-[[1-[(2-methoxyphenyl)methyl]-3-piperidyl]methyl]-4-methyl-benzamide
  • N-(2-dimethylaminoethyl)-N-[[1-[(2-methoxyphenyl)methyl]-3-piperidinyl]methyl]-4-methylbenzamide
  • N-(2-dimethylaminoethyl)-N-[[1-(2-methoxybenzyl)-3-piperidyl]methyl]-4-methyl-benzamide
  • N-(2-dimethylaminoethyl)-N-[[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methyl-benzamide
  • MLS001162801
  • N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)piperidin-3-yl]methyl}-4-methylbenzamide
  • SMR000498589

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 glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0196 0.6529 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0714 0.1093
Loa Loa (eye worm) hypothetical protein 0.006 0.0714 0.1093
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Brugia malayi Carboxylesterase family protein 0.0196 0.6529 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0196 0.6529 0.9493
Loa Loa (eye worm) hypothetical protein 0.0196 0.6529 1
Schistosoma mansoni hypothetical protein 0.0205 0.6878 1
Trypanosoma cruzi oligopeptidase b 0.0057 0.0593 0.1379
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0196 0.6529 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0196 0.6529 0.9493
Echinococcus granulosus geminin 0.0205 0.6878 1
Trypanosoma cruzi oligopeptidase b 0.0057 0.0593 0.1379
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0144 0.4302 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0057 0.0593 0.1379
Onchocerca volvulus Prolyl endopeptidase homolog 0.0144 0.4302 1
Leishmania major oligopeptidase b 0.0057 0.0593 0.1379
Trypanosoma cruzi prolyl endopeptidase 0.0144 0.4302 1
Brugia malayi prolyl oligopeptidase family protein 0.0144 0.4302 0.6589
Loa Loa (eye worm) carboxylesterase 0.0196 0.6529 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.4302 0.6589
Echinococcus granulosus carboxylesterase 5A 0.0196 0.6529 0.9493
Trypanosoma brucei prolyl oligopeptidase, putative 0.0057 0.0593 0.1379
Echinococcus multilocularis geminin 0.0205 0.6878 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0057 0.0593 1
Echinococcus granulosus acetylcholinesterase 0.0196 0.6529 0.9493
Schistosoma mansoni hypothetical protein 0.0205 0.6878 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Toxoplasma gondii prolyl endopeptidase 0.0144 0.4302 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0057 0.0593 0.0593
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0144 0.4302 0.6255
Mycobacterium tuberculosis Probable peptidase 0.0057 0.0593 0.0593
Echinococcus multilocularis acetylcholinesterase 0.0196 0.6529 0.9493
Trypanosoma brucei oligopeptidase b 0.0057 0.0593 0.1379
Echinococcus multilocularis acetylcholinesterase 0.0196 0.6529 0.9493
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0057 0.0593 0.1379
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0129 0.3657 0.3657
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0714 0.1093
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0057 0.0593 0.1379
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0144 0.4302 0.6255
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0057 0.0593 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0196 0.6529 0.9493
Loa Loa (eye worm) acetylcholinesterase 1 0.0196 0.6529 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0057 0.0593 0.1379
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0714 0.1093
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0144 0.4302 0.6255
Echinococcus granulosus prolyl endopeptidase 0.0144 0.4302 0.6255
Trypanosoma brucei prolyl endopeptidase 0.0144 0.4302 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) 6.3096 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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