Detailed information for compound 149396

Basic information

Technical information
  • TDR Targets ID: 149396
  • Name: 3-dodecanoyl-1,4,5-trimethylpyrrole-2-carboxy lic acid
  • MW: 335.481 | Formula: C20H33NO3
  • H donors: 1 H acceptors: 3 LogP: 6.13 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCC(=O)c1c(C(=O)O)n(c(c1C)C)C
  • InChi: 1S/C20H33NO3/c1-5-6-7-8-9-10-11-12-13-14-17(22)18-15(2)16(3)21(4)19(18)20(23)24/h5-14H2,1-4H3,(H,23,24)
  • InChiKey: ZLNOQZFHSWWKPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-dodecanoyl-1,4,5-trimethyl-pyrrole-2-carboxylic acid
  • 1,4,5-trimethyl-3-(1-oxododecyl)-2-pyrrolecarboxylic acid
  • 3-lauroyl-1,4,5-trimethyl-pyrrole-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Cytosolic phospholipase A2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0582 0.0667
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Schistosoma mansoni hypothetical protein 0.0195 1 1
Schistosoma mansoni hypothetical protein 0.0195 1 1
Trichomonas vaginalis Sentrin-specific protease, putative 0.0076 0.2831 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1679 0.1925
Trypanosoma brucei PAB1-binding protein , putative 0.003 0 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0 0.5
Loa Loa (eye worm) Ulp1 protease 0.0076 0.2831 0.3245
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0076 0.2831 0.2388
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0076 0.2831 0.5
Leishmania major hypothetical protein, conserved 0.003 0 0.5
Onchocerca volvulus 0.0174 0.8724 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1679 0.1925
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1679 0.1925
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1679 0.1925
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0076 0.2831 0.5
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0076 0.2831 0.5
Trypanosoma cruzi hypothetical protein 0.0076 0.2831 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0076 0.2831 0.3245
Loa Loa (eye worm) hypothetical protein 0.0174 0.8724 1
Brugia malayi hypothetical protein 0.0174 0.8724 1
Echinococcus multilocularis geminin 0.0195 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0582 0.0667
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0076 0.2831 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11 uM Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets ChEMBL. 9276015
IC50 (functional) = 11 uM Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets ChEMBL. 9276015
Lysis (functional) = 0 % The cell lytic potency at a compound concentration of 33 uM in bovine platelets was determined ChEMBL. 9276015

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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