Detailed information for compound 1205358

Basic information

Technical information
  • TDR Targets ID: 1205358
  • Name: N-[(2-ethoxyphenyl)methyl]-1-[[1-(phenylmethy l)indol-2-yl]methyl]piperidine-4-carboxamide
  • MW: 481.629 | Formula: C31H35N3O2
  • H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1CNC(=O)C1CCN(CC1)Cc1cc2c(n1Cc1ccccc1)cccc2
  • InChi: 1S/C31H35N3O2/c1-2-36-30-15-9-7-13-27(30)21-32-31(35)25-16-18-33(19-17-25)23-28-20-26-12-6-8-14-29(26)34(28)22-24-10-4-3-5-11-24/h3-15,20,25H,2,16-19,21-23H2,1H3,(H,32,35)
  • InChiKey: GIHDEFNYYDGSSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-ethoxyphenyl)methyl]-1-[[1-(phenylmethyl)-2-indolyl]methyl]-4-piperidinecarboxamide
  • 1-[[1-(benzyl)indol-2-yl]methyl]-N-(2-ethoxybenzyl)isonipecotamide
  • G907-0191
  • NCGC00137602-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans polyketide synthase 0.0028 0.127 0.481
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.127 0.6242
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0539 0.2574
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1947 0.1382
Loa Loa (eye worm) hypothetical protein 0.016 1 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0027 0.116 0.054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2641 0.2124
Mycobacterium ulcerans polyketide synthase 0.0027 0.116 0.4065
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1947 0.1382
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.127 0.6242
Brugia malayi hypothetical protein 0.0039 0.1947 0.1382
Onchocerca volvulus Fatty acid synthase homolog 0.0048 0.2579 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0662 0.3255
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0025 0.1044 0.0856
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3385 0.3246
Entamoeba histolytica hypothetical protein 0.0039 0.1947 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.116 0.4065
Brugia malayi AMP-binding enzyme family protein 0.0025 0.1044 0.0416
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0815 0.172
Loa Loa (eye worm) fatty acid synthase 0.0026 0.1137 0.0951
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0651 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.127 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0815 0.172
Mycobacterium ulcerans thioesterase TesA 0.0022 0.0865 0.2064
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0025 0.1044 0.5131
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.004 0.2034 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.127 0.481
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.127 0.481
Echinococcus multilocularis muscleblind protein 1 0.016 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0051 0.2743 0.2234
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1947 0.6507
Loa Loa (eye worm) hypothetical protein 0.0045 0.2362 0.2202
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.127 0.481
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2641 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2641 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.1106 0.5436
Entamoeba histolytica hypothetical protein 0.0039 0.1947 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0027 0.116 0.4065
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.0865 0.2064
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.0865 0.4254
Echinococcus multilocularis muscleblind protein 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.3385 0.3246
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.0838 0.4119
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0656 0.046
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.127 0.6242
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2641 0.2124
Schistosoma mansoni hypothetical protein 0.0039 0.1947 0.6507
Entamoeba histolytica hypothetical protein 0.0039 0.1947 0.5
Loa Loa (eye worm) hypothetical protein 0.016 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.2641 0.2124
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0397 0.1953
Mycobacterium leprae Polyketide synthase Pks13 0.004 0.2034 1
Schistosoma mansoni hypothetical protein 0.0041 0.2122 0.7386
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.116 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.116 0.5702
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0107 0.0527
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.1106 0.5436
Mycobacterium ulcerans polyketide synthase Pks13 0.004 0.2034 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.127 0.481
Mycobacterium ulcerans thioesterase 0.0022 0.0865 0.2064
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.127 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.2641 0.2124
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.2641 0.2486
Loa Loa (eye worm) hypothetical protein 0.0015 0.0383 0.0181
Entamoeba histolytica hypothetical protein 0.0039 0.1947 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.2122 0.1957
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2122 0.1569
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.116 0.5702
Loa Loa (eye worm) hypothetical protein 0.0019 0.0656 0.046
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3385 0.2921
Onchocerca volvulus 0.0046 0.2469 0.9285
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.2641 0.2124
Mycobacterium tuberculosis Polyketide synthase Pks13 0.004 0.2034 1
Echinococcus granulosus muscleblind protein 0.016 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0027 0.116 0.4065
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.2641 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3385 0.2921
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0815 0.172
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.116 0.4065
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0027 0.116 0.5702
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.116 0.4065

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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