Detailed information for compound 222688

Basic information

Technical information
  • TDR Targets ID: 222688
  • Name: methyl 9-(3,4,5-triphenylpyrazol-1-yl)nonanoa te
  • MW: 466.614 | Formula: C31H34N2O2
  • H donors: 0 H acceptors: 2 LogP: 7.64 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCCCCCCCn1nc(c(c1c1ccccc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C31H34N2O2/c1-35-28(34)23-15-4-2-3-5-16-24-33-31(27-21-13-8-14-22-27)29(25-17-9-6-10-18-25)30(32-33)26-19-11-7-12-20-26/h6-14,17-22H,2-5,15-16,23-24H2,1H3
  • InChiKey: GJEJCXGNOUTVOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-(3,4,5-triphenyl-1-pyrazolyl)nonanoic acid methyl ester
  • 9-(3,4,5-triphenylpyrazol-1-yl)pelargonic acid methyl ester
  • methyl 9-[3,4,5-tri(phenyl)pyrazol-1-yl]nonanoate
  • 9-[3,4,5-tri(phenyl)-1-pyrazolyl]nonanoic acid methyl ester
  • 9-[3,4,5-tri(phenyl)pyrazol-1-yl]pelargonic acid methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0398 0.1063 0.1063
Loa Loa (eye worm) TK/ROR protein kinase 0.0398 0.1063 0.1063
Echinococcus multilocularis calcium release activated calcium channel 0.2034 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0203 0 0.5
Toxoplasma gondii kringle domain-containing protein 0.0398 0.1063 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0398 0.1063 1
Trypanosoma brucei trypanothione reductase 0.0203 0 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0398 0.1063 0.1063
Echinococcus granulosus tissue type plasminogen activator 0.0398 0.1063 0.1063
Trypanosoma cruzi hypothetical protein, conserved 0.0398 0.1063 1
Schistosoma mansoni hypothetical protein 0.0398 0.1063 0.1063
Leishmania major hypothetical protein, conserved 0.0398 0.1063 1
Schistosoma mansoni Protein orai-1 0.2034 1 1
Brugia malayi Kringle domain containing protein 0.0398 0.1063 0.1063
Echinococcus granulosus calcium release activated calcium channel 0.2034 1 1
Brugia malayi Protein kinase domain containing protein 0.0398 0.1063 0.1063
Loa Loa (eye worm) hypothetical protein 0.2034 1 1
Onchocerca volvulus 0.0398 0.1063 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0398 0.1063 1
Schistosoma mansoni Protein orai-1 0.2034 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.3 uM Inhibition of ADP-induced human platelet aggregation ChEMBL. 1370696
IC50 (functional) = 4.3 uM Inhibition of ADP-induced human platelet aggregation ChEMBL. 1370696

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1370696

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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