Detailed information for compound 1334758

Basic information

Technical information
  • TDR Targets ID: 1334758
  • Name: (2-Indol-3-ylethyl)benzylamine
  • MW: 250.338 | Formula: C17H18N2
  • H donors: 2 H acceptors: 0 LogP: 3.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CNCCc1c[nH]c2c1cccc2
  • InChi: 1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2
  • InChiKey: PRRZWJAGZHENJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 15741-79-4
  • 2-(1H-indol-3-yl)-N-(phenylmethyl)ethanamine
  • AIDS-072327
  • AIDS072327
  • BAS 03316329
  • benzyl-[2-(1H-indol-3-yl)ethyl]amine
  • Benzyl-[2-(1H-indol-3-yl)-ethyl]-amine
  • ChemDiv2_003675
  • EINECS 239-832-6
  • IDI1_002390
  • N-Benzyl-(indol-3-ylethyl)-amine der.
  • N-Benzyl-1H-indole-3-ethylamine
  • ST5016817

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0226 0.0347 0.0573
Echinococcus multilocularis ryanodine receptor 44f 0.1438 0.6051 0.7602
Echinococcus granulosus ryanodine receptor 44f 0.1844 0.796 1
Loa Loa (eye worm) hypothetical protein 0.0415 0.1237 0.2045
Loa Loa (eye worm) hypothetical protein 0.1438 0.6051 1
Echinococcus granulosus ryanodine receptor 44f 0.1438 0.6051 0.7602
Schistosoma mansoni ryanodine receptor related 0.2277 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.0347 1
Schistosoma mansoni hypothetical protein 0.0562 0.1925 0.1925
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0821 0.3146 1
Onchocerca volvulus 0.0153 0 0.5
Leishmania major hypothetical protein, conserved 0.0558 0.1909 1
Loa Loa (eye worm) ryanodine receptor 0.0537 0.1812 0.2994
Echinococcus multilocularis ryanodine receptor 44f 0.1844 0.796 1
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.0347 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0226 0.0347 0.0436
Schistosoma mansoni serine/threonine protein kinase 0.0226 0.0347 0.0347
Entamoeba histolytica MIR domain protein 0.0153 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.0347 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0226 0.0347 0.5
Brugia malayi cation channel family protein 0.0974 0.3864 0.3864
Echinococcus multilocularis mitogen activated protein kinase 0.0226 0.0347 0.0436
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0696 0.2559 0.2559
Trichomonas vaginalis CMGC family protein kinase 0.0226 0.0347 1
Brugia malayi MAP kinase sur-1 0.0226 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.0433 0.1322 0.2184
Giardia lamblia Kinase, CMGC MAPK 0.0226 0.0347 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.0588 0.0971
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0821 0.3146 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0589 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0277 0.0588 0.0588
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0263 0.0519 0.0519
Echinococcus granulosus mitogen activated protein kinase 0.0226 0.0347 0.0436
Echinococcus granulosus mitogen activated protein kinase 3 0.0226 0.0347 0.0436
Loa Loa (eye worm) ryanodine receptor 0.0851 0.3286 0.543

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 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) 7.9433 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) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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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