Detailed information for compound 1396776

Basic information

Technical information
  • TDR Targets ID: 1396776
  • Name: 2-[1-cyclopentyl-4-(3-phenylprop-2-ynyl)piper azin-2-yl]ethanol
  • MW: 312.449 | Formula: C20H28N2O
  • H donors: 1 H acceptors: 1 LogP: 2.97 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1C1CCCC1)CC#Cc1ccccc1
  • InChi: 1S/C20H28N2O/c23-16-12-20-17-21(13-6-9-18-7-2-1-3-8-18)14-15-22(20)19-10-4-5-11-19/h1-3,7-8,19-20,23H,4-5,10-17H2
  • InChiKey: XUZRTPJHZJENOI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1-cyclopentyl-4-(3-phenylprop-2-ynyl)-2-piperazinyl]ethanol
  • 2-[1-cyclopentyl-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
  • MLS000734072
  • SMR000316297

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0051 0.0051
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0357 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0357 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0357 0.0308
Leishmania major trypanothione reductase 0.0061 0.041 0.0361
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.041 0.0361
Trichomonas vaginalis conserved hypothetical protein 0.0536 0.4684 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0357 0.0357
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.041 0.0361
Treponema pallidum NADH oxidase 0.0021 0.0051 0.5
Loa Loa (eye worm) glutathione reductase 0.0061 0.041 0.0054
Brugia malayi Thioredoxin reductase 0.0061 0.041 0.041
Brugia malayi hypothetical protein 0.0536 0.4684 0.4684
Toxoplasma gondii thioredoxin reductase 0.0061 0.041 0.0361
Brugia malayi glutathione reductase 0.0061 0.041 0.041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0357 0.0308
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0051 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0536 0.4684 0.4657
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0357 0.0308
Plasmodium vivax glutathione reductase, putative 0.0061 0.041 0.0361
Trypanosoma brucei trypanothione reductase 0.0061 0.041 0.0361
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.041 0.0054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0357 0.0308
Plasmodium falciparum glutathione reductase 0.0061 0.041 0.0361
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0051 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0357 0.0308
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0051 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.041 0.0361
Mycobacterium tuberculosis Hypothetical protein 0.0536 0.4684 0.4657
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.041 0.0361
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0051 0.5
Plasmodium falciparum thioredoxin reductase 0.0061 0.041 0.0361
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.041 0.0361

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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
Potency (functional) 1.4716 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 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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