Detailed information for compound 429457

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 567.737 | Formula: C31H54NO6P
  • H donors: 3 H acceptors: 5 LogP: 8.58 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)CP(=O)(O)O)Cc1ccc(cc1)OCCCCC
  • InChi: 1S/C31H54NO6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-31(34)32-29(30(33)26-39(35,36)37)25-27-20-22-28(23-21-27)38-24-18-6-4-2/h20-23,29H,3-19,24-26H2,1-2H3,(H,32,34)(H2,35,36,37)/t29-/m1/s1
  • InChiKey: AHUQQZXICPDYNV-GDLZYMKVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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) low-density lipoprotein receptor repeat class B containing protein 0.0072 0.375 0.4213
Brugia malayi Calcium binding EGF domain containing protein 0.0072 0.375 0.4213
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0126 0.89 1
Echinococcus granulosus voltage gated potassium channel 0.0037 0.0394 0.0443
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0072 0.375 0.4213
Plasmodium falciparum cysteine repeat modular protein 1 0.0056 0.2222 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0118 0.8112 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0118 0.8112 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0056 0.2222 0.5
Brugia malayi Kringle domain containing protein 0.0056 0.2222 0.2497
Loa Loa (eye worm) hypothetical protein 0.0072 0.375 0.4213
Echinococcus multilocularis Tolloid protein 1 0.0072 0.375 0.4213
Echinococcus multilocularis voltage gated potassium channel 0.0037 0.0394 0.0443
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0126 0.89 1
Echinococcus multilocularis laminin 0.0072 0.375 0.4213
Schistosoma mansoni hypothetical protein 0.0056 0.2222 0.2222
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0037 0.0394 0.0443
Toxoplasma gondii calcium binding egf domain-containing protein 0.0072 0.375 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.375 0.4213
Loa Loa (eye worm) hypothetical protein 0.0072 0.375 0.4213
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0072 0.375 0.4213
Schistosoma mansoni egf-like domain protein 0.0072 0.375 0.375
Giardia lamblia High cysteine protein 0.0032 0 0.5
Echinococcus multilocularis fibrillin 1 0.0072 0.375 0.4213
Echinococcus granulosus tissue type plasminogen activator 0.0056 0.2222 0.2497
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0394 0.0443
Echinococcus multilocularis tissue type plasminogen activator 0.0056 0.2222 0.2497
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0072 0.375 0.375
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0394 0.0394
Brugia malayi MH2 domain containing protein 0.0125 0.8822 0.9913
Echinococcus granulosus Tolloid protein 1 0.0072 0.375 0.4213
Echinococcus granulosus laminin 0.0072 0.375 0.4213
Onchocerca volvulus Arrow homolog 0.0072 0.375 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0056 0.2222 0.2497
Leishmania major hypothetical protein, conserved 0.0056 0.2222 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0394 0.0443
Toxoplasma gondii kringle domain-containing protein 0.0056 0.2222 0.5927
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.2222 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0126 0.89 1
Brugia malayi Fibulin-1 precursor 0.0072 0.375 0.4213
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.8822 0.9913
Onchocerca volvulus 0.0056 0.2222 0.5927
Loa Loa (eye worm) hypothetical protein 0.0037 0.0394 0.0443
Loa Loa (eye worm) hypothetical protein 0.0056 0.2222 0.2497
Schistosoma mansoni voltage-gated potassium channel 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.375 0.4213
Loa Loa (eye worm) hypothetical protein 0.011 0.7318 0.8223
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0126 0.89 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.375 0.4213
Brugia malayi Protein kinase domain containing protein 0.0056 0.2222 0.2497
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.8822 0.9913
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0394 0.0394
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0072 0.375 0.4213
Toxoplasma gondii calcium binding egf domain-containing protein 0.0072 0.375 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) 0 Inhibition of human recombinant ATX at 100 uM after 16 hrs ChEMBL. 17257836
Inhibition (binding) = 84 % Inhibition of human recombinant ATX at 10 uM after 16 hrs ChEMBL. 17257836
Inhibition (binding) = 84 % Inhibition of human recombinant ATX at 10 uM after 16 hrs ChEMBL. 17257836
Inhibition (binding) = 93 % Inhibition of human recombinant ATX at 1 uM after 16 hrs ChEMBL. 17257836
Inhibition (binding) = 93 % Inhibition of human recombinant ATX at 1 uM after 16 hrs ChEMBL. 17257836

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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