Detailed information for compound 727800

Basic information

Technical information
  • TDR Targets ID: 727800
  • Name: 2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-y nyl)piperazin-2-yl]ethanol
  • MW: 314.465 | Formula: C20H30N2O
  • H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1CC(C)(C)C)CC#Cc1ccccc1
  • InChi: 1S/C20H30N2O/c1-20(2,3)17-22-14-13-21(16-19(22)11-15-23)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,19,23H,11-17H2,1-3H3
  • InChiKey: DLJPAIPAHXZAGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-ynyl)-2-piperazinyl]ethanol
  • 2-[1-neopentyl-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
  • 2-[1-(2,2-dimethylpropyl)-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
  • MLS001000634
  • SMR000495658

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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
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
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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
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 %
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
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 0.5
Echinococcus granulosus geminin 0.0205 0.0777 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1036 1 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1036 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1036 1 0.5
Echinococcus multilocularis geminin 0.0205 0.0777 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0777 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1036 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1036 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1036 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0777 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1036 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 5.0119 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) 9.285 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) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.