Detailed information for compound 1252632

Basic information

Technical information
  • TDR Targets ID: 1252632
  • Name: hexadeca-5,7-diynoic acid
  • MW: 248.361 | Formula: C16H24O2
  • H donors: 1 H acceptors: 2 LogP: 5.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCC#CC#CCCCC(=O)O
  • InChi: 1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-8,13-15H2,1H3,(H,17,18)
  • InChiKey: RPTNONNBJKKVEV-UHFFFAOYSA-N  

Network

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Synonyms

  • MLS-0111585.0001
  • 5,7-Hexadecadiynoic acid
  • 544027_ALDRICH
  • SBB008800

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
Schistosoma mansoni lamin 0.0032 0.3234 0.2749
Echinococcus multilocularis hypothetical protein 0.0019 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0044 0.5683 0.6066
Echinococcus multilocularis calpain family protein 1, d 0.0044 0.5683 0.5683
Loa Loa (eye worm) calpain 0.0019 0.0669 0.0714
Echinococcus granulosus calpain 0.0019 0.0669 0.0669
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0669 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Trypanosoma cruzi kinesin, putative 0.0019 0.0669 0.5
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0066 1 1
Brugia malayi calpain family protein 1 0.0063 0.9367 1
Echinococcus multilocularis calpain 0.0019 0.0669 0.0669
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0066 1 1
Echinococcus granulosus lamin dm0 0.0032 0.3234 0.3234
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0669 0.5
Onchocerca volvulus 0.0044 0.5683 1
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0669 0.5
Echinococcus multilocularis musashi 0.0032 0.3234 0.3234
Schistosoma mansoni lamin 0.0032 0.3234 0.2749
Leishmania major kinesin, putative 0.0019 0.0669 0.5
Echinococcus granulosus calpain 7 C02 family 0.0019 0.0669 0.0669
Plasmodium vivax calpain, putative 0.0019 0.0669 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Loa Loa (eye worm) intermediate filament protein 0.0032 0.3234 0.3452
Trypanosoma cruzi kinesin, putative 0.0019 0.0669 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.5683 0.6066
Brugia malayi intermediate filament protein 0.0032 0.3234 0.3212
Echinococcus multilocularis calpain 5 0.0019 0.0669 0.0669
Echinococcus granulosus intermediate filament protein 0.0032 0.3234 0.3234
Trypanosoma brucei kinesin, putative 0.0019 0.0669 0.5
Echinococcus multilocularis lamin dm0 0.0032 0.3234 0.3234
Schistosoma mansoni intermediate filament proteins 0.0032 0.3234 0.2749
Loa Loa (eye worm) hypothetical protein 0.0063 0.9367 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.3234 0.3452
Loa Loa (eye worm) calpain family protein 1 0.0063 0.9367 1
Loa Loa (eye worm) calpain family protein 1 0.0044 0.5683 0.6066
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Echinococcus multilocularis calpain A 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Brugia malayi calpain family protein 1 0.0063 0.9367 1
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Trypanosoma brucei calpain-like protein, putative 0.0019 0.0669 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0019 0.0669 0.5
Loa Loa (eye worm) calpain 5 0.0019 0.0669 0.0714
Echinococcus multilocularis calpain 7 (C02 family) 0.0019 0.0669 0.0669
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Echinococcus granulosus lamin 0.0032 0.3234 0.3234
Trypanosoma brucei antigen, putative 0.0019 0.0669 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.3119 0.333
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.3234 0.3212
Brugia malayi calpain 7 0.0019 0.0669 0.0373
Loa Loa (eye worm) hypothetical protein 0.0063 0.9367 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.3234 0.3452
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Brugia malayi calpain 5 0.0019 0.0669 0.0373
Echinococcus granulosus calpain A 0.0019 0.0669 0.0669
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0332 0.0354
Echinococcus granulosus calpain 5 0.0019 0.0669 0.0669
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Entamoeba histolytica protein kinase, putative 0.0019 0.0669 0.5
Echinococcus multilocularis lamin 0.0032 0.3234 0.3234
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0019 0.0669 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.9367 0.9322
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0019 0.0669 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 1 1
Entamoeba histolytica calpain large subunit domain III containing protein 0.0019 0.0669 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 96.2 um PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ] ChEMBL. No reference
IC50 (binding) > 100 um PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566] ChEMBL. No reference

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

No literature references available for this target.

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