Detailed information for compound 1825251

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.465 | Formula: C19H21KO5
  • H donors: 2 H acceptors: 3 LogP: 4.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1ccc(cc1)COc1cccc(c1C(=O)[O-])O.[K+]
  • InChi: 1S/C19H22O5.K/c1-2-3-4-12-23-15-10-8-14(9-11-15)13-24-17-7-5-6-16(20)18(17)19(21)22;/h5-11,20H,2-4,12-13H2,1H3,(H,21,22);/q;+1/p-1
  • InChiKey: QZLFLBKWHMYSIA-UHFFFAOYSA-M  

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) hypothetical protein 3.1724 0.936 0.936
Loa Loa (eye worm) hypothetical protein 3.3755 1 1
Mycobacterium ulcerans transmembrane cation transporter 0.2032 0 0.5
Leishmania major ion transport protein-like protein 0.2032 0 0.5
Plasmodium vivax potassium channel, putative 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2032 0 0.5
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.2032 0 0.5
Trypanosoma cruzi calcium-activated potassium channel, putative 0.2032 0 0.5
Leishmania major hypothetical protein, conserved 0.2032 0 0.5
Mycobacterium ulcerans ion transport protein 0.2032 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2032 0 0.5
Leishmania major hypothetical protein, conserved 0.2032 0 0.5
Trypanosoma cruzi ion transport protein, putative 0.2032 0 0.5
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.2032 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2032 0 0.5
Schistosoma mansoni twik family of potassium channels-related 3.3755 1 1
Onchocerca volvulus 0.2032 0 0.5
Echinococcus multilocularis Two pore potassium channel protein sup 9 3.3755 1 1
Giardia lamblia Hypothetical protein 0.2032 0 0.5
Leishmania major calcium/potassium channel (CAKC), putative 0.2032 0 0.5
Toxoplasma gondii ion channel protein 0.2032 0 0.5
Trypanosoma brucei calcium-activated potassium channel, putative 0.2032 0 0.5
Echinococcus granulosus Two pore potassium channel protein sup 9 3.3755 1 1
Toxoplasma gondii ion channel protein 0.2032 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2032 0 0.5
Trypanosoma cruzi calcium-activated potassium channel, putative 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.2032 0 0.5
Plasmodium falciparum potassium channel 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.2032 0 0.5
Onchocerca volvulus 0.2032 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.2032 0 0.5
Plasmodium falciparum potassium channel 0.2032 0 0.5
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.2032 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.2032 0 0.5
Leishmania major potassium channel subunit-like protein 0.2032 0 0.5
Trypanosoma cruzi ion transport protein, putative 0.2032 0 0.5
Plasmodium vivax potassium channel, putative 0.2032 0 0.5
Loa Loa (eye worm) hypothetical protein 3.3755 1 1
Onchocerca volvulus 0.2032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Inhibition of human COX2 using arachidonic acid as substrate assessed as formation of TMPD at 50 uM incubated for 5 mins prior to substrate addition measured after 5 mins by spectrophotometry ChEMBL. 24231650
Ka (binding) = 390 nM Binding affinity to human 5-LOX-linoleic acid complex by Lineweaver-Burk plot analysis ChEMBL. 24231650
Ka (binding) = 8.65 uM Binding affinity to human 5-LOX using linoleic acid as substrate by Lineweaver-Burk plot analysis ChEMBL. 24231650

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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