Detailed information for compound 166774

Basic information

Technical information
  • TDR Targets ID: 166774
  • Name: 2-[4-(3-hydroxy-3,3-diphenylpropanoyl)piperaz in-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile
  • MW: 440.537 | Formula: C27H28N4O2
  • H donors: 1 H acceptors: 4 LogP: 2.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)(c1ccccc1)O
  • InChi: 1S/C27H28N4O2/c1-21-24(13-8-14-29-21)25(20-28)30-15-17-31(18-16-30)26(32)19-27(33,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,33H,15-19H2,1H3
  • InChiKey: XEWGFOJEIKKSMQ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-(3-hydroxy-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
  • 2-[4-(3-hydroxy-1-oxo-3,3-diphenylpropyl)-1-piperazinyl]-2-(2-methyl-3-pyridyl)acetonitrile
  • 2-[4-(3-hydroxy-3,3-diphenyl-propanoyl)piperazin-1-yl]-2-(2-methylpyridin-3-yl)ethanenitrile
  • 2-[4-(3-hydroxy-3,3-diphenyl-propanoyl)piperazino]-2-(2-methyl-3-pyridyl)acetonitrile
  • 2-[4-[3-hydroxy-3,3-di(phenyl)propanoyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile
  • 2-[4-[3-hydroxy-3,3-di(phenyl)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
  • 2-[4-[3-hydroxy-1-oxo-3,3-di(phenyl)propyl]-1-piperazinyl]-2-(2-methyl-3-pyridyl)acetonitrile
  • 2-[4-[3-hydroxy-3,3-di(phenyl)propanoyl]piperazin-1-yl]-2-(2-methylpyridin-3-yl)ethanenitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Platelet activating factor receptor Starlite/ChEMBL 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
Onchocerca volvulus Platelet activating factor receptor   342 aa 320 aa 24.7 %
Echinococcus granulosus allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 22.8 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Platelet activating factor receptor   342 aa 383 aa 23.8 %
Echinococcus multilocularis neuropeptide receptor Platelet activating factor receptor   342 aa 303 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Platelet activating factor receptor   342 aa 340 aa 23.8 %
Schistosoma mansoni opsin-like receptor Platelet activating factor receptor   342 aa 318 aa 21.7 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 292 aa 20.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 319 aa 21.6 %
Loa Loa (eye worm) hypothetical protein Platelet activating factor receptor   342 aa 355 aa 22.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 394 aa 20.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Platelet activating factor receptor   342 aa 283 aa 20.5 %
Echinococcus multilocularis rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 342 aa 19.6 %
Echinococcus granulosus tachykinin peptides receptor 99D Platelet activating factor receptor   342 aa 314 aa 21.3 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 321 aa 19.6 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 300 aa 21.0 %
Schistosoma mansoni neuropeptide F-like receptor Platelet activating factor receptor   342 aa 325 aa 22.2 %
Schistosoma mansoni neuropeptide receptor Platelet activating factor receptor   342 aa 338 aa 24.9 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 327 aa 21.7 %
Echinococcus granulosus neuropeptide receptor Platelet activating factor receptor   342 aa 304 aa 23.4 %
Echinococcus multilocularis allatostatin A receptor Platelet activating factor receptor   342 aa 334 aa 23.4 %
Echinococcus granulosus g-protein coupled receptor Platelet activating factor receptor   342 aa 352 aa 22.2 %
Echinococcus multilocularis g-protein coupled receptor Platelet activating factor receptor   342 aa 351 aa 22.5 %
Echinococcus granulosus rhodopsin orphan GPCR Platelet activating factor receptor   342 aa 278 aa 16.5 %
Onchocerca volvulus Platelet activating factor receptor   342 aa 295 aa 21.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Platelet activating factor receptor   342 aa 344 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Kinesin motor domain containing protein 0.0052 0 0.5
Entamoeba histolytica kinesin, putative 0.0052 0 0.5
Plasmodium vivax kinesin-5 0.0052 0 0.5
Giardia lamblia Kinesin-5 0.0052 0 0.5
Schistosoma mansoni hypothetical protein 0.0352 0.8507 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0052 0 0.5
Echinococcus multilocularis kinesin family 1 0.0404 1 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0052 0 0.5
Plasmodium falciparum kinesin-5 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.017 uM Inhibition of PAF-induced platelet aggregation ChEMBL. 8411016
IC50 (functional) = 0.017 uM Inhibition of PAF-induced platelet aggregation ChEMBL. 8411016
ID50 (functional) = 0.039 mg kg-1 Intravenous dose required to reduce the arterial blood pressure caused by PAF by 50% in rats ChEMBL. 8411016
ID50 (functional) = 0.039 mg kg-1 Intravenous dose required to reduce the arterial blood pressure caused by PAF by 50% in rats ChEMBL. 8411016
ID50 (functional) = 0.69 mg kg-1 Dose required to inhibit PAF-induced mortality by 50% in mice ChEMBL. 8411016
ID50 (functional) = 0.69 mg kg-1 Dose required to inhibit PAF-induced mortality by 50% in mice ChEMBL. 8411016

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

1 literature reference was collected for this gene.

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