Detailed information for compound 776143

Basic information

Technical information
  • TDR Targets ID: 776143
  • Name: 2-[1-(2-methylpropyl)-4-(3-phenylprop-2-ynyl) piperazin-2-yl]ethanol
  • MW: 300.438 | Formula: C19H28N2O
  • H donors: 1 H acceptors: 1 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1CC(C)C)CC#Cc1ccccc1
  • InChi: 1S/C19H28N2O/c1-17(2)15-21-13-12-20(16-19(21)10-14-22)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19,22H,10-16H2,1-2H3
  • InChiKey: OHWKCBKWYJNOHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-isobutyl-4-(3-phenylprop-2-ynyl)piperazin-2-yl]ethanol
  • 2-[1-isobutyl-4-(3-phenylprop-2-ynyl)-2-piperazinyl]ethanol
  • 2-[1-isobutyl-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
  • MLS000773150
  • SMR000319500

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0205 0.0777 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 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
Schistosoma mansoni hypothetical protein 0.0205 0.0777 0.5
Echinococcus multilocularis geminin 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
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1036 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0135 0 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) 0.6513 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) 11.6891 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) = 37.6505 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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.