Detailed information for compound 1327078

Basic information

Technical information
  • TDR Targets ID: 1327078
  • Name: 4-[5-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl )methyl]piperazin-1-yl]methyl]thiophen-2-yl]- 2-methylbut-3-yn-2-ol
  • MW: 428.587 | Formula: C24H32N2O3S
  • H donors: 2 H acceptors: 2 LogP: 2.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(s1)C#CC(O)(C)C
  • InChi: 1S/C24H32N2O3S/c1-24(2,28)11-9-22-7-8-23(30-22)18-25-12-13-26(20(17-25)10-14-27)16-19-5-4-6-21(15-19)29-3/h4-8,15,20,27-28H,10,12-14,16-18H2,1-3H3
  • InChiKey: HFJZWTDVGAUZDA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-thienyl]-2-methyl-but-3-yn-2-ol
  • 4-[5-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]-1-piperazinyl]methyl]-2-thienyl]-2-methylbut-3-yn-2-ol
  • 4-[5-[[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)piperazin-1-yl]methyl]-2-thienyl]-2-methyl-but-3-yn-2-ol
  • 4-[5-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]-2-methyl-but-3-yn-2-ol
  • 4-(5-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
  • MLS000734767
  • SMR000317611

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi intermediate filament protein 0.0033 0.3537 0.3537
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3537 0.3537
Onchocerca volvulus 0.0033 0.3537 0.5
Onchocerca volvulus 0.0033 0.3537 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.3537 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3537 0.3537
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Echinococcus multilocularis musashi 0.0033 0.3537 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Schistosoma mansoni lamin 0.0033 0.3537 0.6116
Schistosoma mansoni intermediate filament proteins 0.0033 0.3537 0.6116
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0375 0.0375
Echinococcus granulosus lamin dm0 0.0033 0.3537 1
Echinococcus multilocularis lamin dm0 0.0033 0.3537 1
Echinococcus granulosus lamin 0.0033 0.3537 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0019 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0033 0.3537 0.3537
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5545 0.5545
Schistosoma mansoni lamin 0.0033 0.3537 0.6116
Loa Loa (eye worm) hypothetical protein 0.0032 0.3397 0.3397
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0041 0.5545 0.5545
Schistosoma mansoni hypothetical protein 0.0041 0.5545 1
Echinococcus multilocularis lamin 0.0033 0.3537 1
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3537 0.3537

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
AC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950] ChEMBL. No reference
EC50 (functional) > 380 uM PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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