Detailed information for compound 1069920

Basic information

Technical information
  • TDR Targets ID: 1069920
  • Name: N-benzyl-1-(5-methylfuran-2-yl)but-3-en-1-ami ne hydrochloride
  • MW: 277.789 | Formula: C16H20ClNO
  • H donors: 1 H acceptors: 0 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC(c1ccc(o1)C)NCc1ccccc1.Cl
  • InChi: 1S/C16H19NO.ClH/c1-3-7-15(16-11-10-13(2)18-16)17-12-14-8-5-4-6-9-14;/h3-6,8-11,15,17H,1,7,12H2,2H3;1H
  • InChiKey: SZDPFTLCKNKUKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-1-(5-methyl-2-furyl)but-3-en-1-amine hydrochloride
  • benzyl-[1-(5-methyl-2-furyl)but-3-enyl]amine hydrochloride
  • 1-(5-methylfuran-2-yl)-N-(phenylmethyl)but-3-en-1-amine hydrochloride
  • MLS000120801
  • SMR000118214
  • Benzyl-[1-(5-methyl-furan-2-yl)-but-3-enyl]-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
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
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.1323 0.5954
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.4497 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1753 0.1357
Giardia lamblia Kinase, PLK 0.0114 0.4497 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.137 0.0902
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.368 0.3338
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.1135 1
Brugia malayi Muscleblind-like protein 0.015 0.6223 0.6223
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.137 0.0902
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 0.6744 0.5994
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.368 0.498
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.368 0.498
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.137 0.137
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.064 0.064
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1872 0.2018
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.4497 0.4199
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.4497 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1872 1
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.1753 0.1357
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1872 0.5
Echinococcus multilocularis muscleblind protein 0.015 0.6223 0.5353
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1872 0.3411
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.4497 0.3658
Schistosoma mansoni kinase 0.0058 0.1825 0.1941
Loa Loa (eye worm) hypothetical protein 0.0033 0.064 0.0133
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Echinococcus granulosus muscleblind protein 0.015 0.6223 0.5648
Brugia malayi acetyltransferase, GNAT family protein 0.0161 0.6744 0.6744
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.4497 0.4497
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.4497 0.6318
Schistosoma mansoni hypothetical protein 0.0047 0.1295 0.1072
Loa Loa (eye worm) hypothetical protein 0.015 0.6223 0.6019
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1872 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.368 0.2717
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4497 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1295 0.1295
Echinococcus multilocularis muscleblind protein 1 0.015 0.6223 0.5353
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.368 0.2224
Schistosoma mansoni survival motor neuron protein 0.0047 0.1295 0.1072
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.4497 0.3229
Brugia malayi hypothetical protein 0.003 0.0514 0.0514
Loa Loa (eye worm) hypothetical protein 0.015 0.6223 0.6019
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.4497 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1872 0.0633
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.1323 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1872 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.368 0.2224
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.368 0.368
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.6529 0.6
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.1323 0.5954
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.368 0.2717
Loa Loa (eye worm) acetyltransferase 0.0161 0.6744 0.6568
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1
Trypanosoma brucei polo-like protein kinase 0.0114 0.4497 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.368 0.498
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 0.6744 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.4497 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1872 0.2018
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.137 0.137
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1872 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.4497 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.6213 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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