Detailed information for compound 81520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.527 | Formula: C26H32O8
  • H donors: 2 H acceptors: 5 LogP: 5.1 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(OCCCCCOc2cc(OCC(=O)O)ccc2C(=O)C)ccc(c1O)C(=O)C
  • InChi: 1S/C26H32O8/c1-4-8-22-23(12-11-21(18(3)28)26(22)31)32-13-6-5-7-14-33-24-15-19(34-16-25(29)30)9-10-20(24)17(2)27/h9-12,15,31H,4-8,13-14,16H2,1-3H3,(H,29,30)
  • InChiKey: ZGISIMPUADOFQI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cysteinyl leukotriene receptor 2 Starlite/ChEMBL References
Homo sapiens cysteinyl leukotriene receptor 1 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
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0051 0.2121 0.2121
Leishmania major N-myristoyl transferase, putative 0.019 0.9494 1
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0164 0.8106 0.8117
Trypanosoma cruzi N-myristoyl transferase, putative 0.019 0.9494 1
Brugia malayi N-myristoyltransferase 2 0.019 0.9494 0.9494
Echinococcus granulosus CREB binding protein 0.0018 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.005 0.2069 0.2069
Brugia malayi TAZ zinc finger family protein 0.0107 0.5092 0.5092
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0164 0.8106 0.8106
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0051 0.2121 0.2121
Schistosoma mansoni N-myristoyltransferase 0.019 0.9494 0.9494
Echinococcus multilocularis choline O acetyltransferase 0.02 1 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0051 0.2121 0.2121
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.019 0.9494 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0164 0.8106 0.8117
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0164 0.8106 0.8106
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0164 0.8106 0.8117
Loa Loa (eye worm) choline O-acetyltransferase 0.02 1 1
Echinococcus granulosus choline O acetyltransferase 0.02 1 1
Giardia lamblia CDC72 0.019 0.9494 0.5
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.019 0.9494 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.019 0.9494 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0051 0.2121 0.2121
Schistosoma mansoni choline o-acyltransferase 0.02 1 1
Echinococcus granulosus CREB binding protein 0.0018 0.0328 0.0328
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0107 0.5092 0.5092
Trypanosoma brucei N-myristoyltransferase 0.019 0.9494 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0051 0.2121 0.2121
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.019 0.9494 0.9494
Onchocerca volvulus 0.0051 0.2121 0.5
Echinococcus multilocularis CREB binding protein 0.0018 0.0328 0.0328
Onchocerca volvulus 0.0051 0.2121 0.5
Echinococcus multilocularis CREB binding protein 0.0074 0.3301 0.3301
Schistosoma mansoni choline o-acyltransferase 0.0051 0.2121 0.2121
Loa Loa (eye worm) N-myristoyltransferase 2 0.019 0.9494 0.9494
Trichomonas vaginalis N-myristoyl transferase, putative 0.0125 0.603 0.6351
Onchocerca volvulus 0.0051 0.2121 0.5
Onchocerca volvulus 0.0051 0.2121 0.5
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.019 0.9494 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.8106 0.8106
Echinococcus multilocularis CREB binding protein 0.0018 0.0328 0.0328
Loa Loa (eye worm) CBP-B 0.0075 0.3351 0.3351
Echinococcus granulosus CREB binding protein 0.0066 0.2908 0.2908
Brugia malayi Choline O-acetyltransferase 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.02 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0011 0 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0051 0.2121 0.2121
Echinococcus granulosus CREB binding protein 0.0107 0.5092 0.5092
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0011 0 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0164 0.8106 0.8106
Echinococcus multilocularis CREB binding protein 0.0018 0.0328 0.0328
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.019 0.9494 0.9494
Trypanosoma cruzi N-myristoyl transferase, putative 0.019 0.9494 1
Schistosoma mansoni CREB-binding protein 2 0.0107 0.5092 0.5092
Trypanosoma brucei N-myristoyl transferase, putative 0.019 0.9494 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 % conc Inhibition of leukotriene D4 induced bronchoconstriction in anesthetized guinea pigs after aerosol administration as 1% solution ChEMBL. 2547071
IC50 (binding) = 5 uM Inhibitory activity to block binding of [3H]-leukotriene D4 to LTD4 receptor sites in homogenized guinea pig lung ChEMBL. 2547071
IC50 (binding) = 5 uM Inhibitory activity to block binding of [3H]-leukotriene D4 to LTD4 receptor sites in homogenized guinea pig lung ChEMBL. 2547071
Inhibition (functional) = 20 % Inhibition of leukotriene D4 induced bronchoconstriction in anesthetized guinea pigs after intravenous administration at a dose of 10 mg/kg ChEMBL. 2547071
Inhibition (functional) = 46 % Inhibition of leukotriene D4 induced bronchoconstriction in anesthetized guinea pigs after aerosol administration as 1% solution ChEMBL. 2547071
Inhibition (binding) = 65 % Inhibitory activity to block binding of [3H]-leukotriene D4 to LTD4 receptor sites in homogenized guinea pig lung at 10 uM ChEMBL. 2547071
Inhibition (binding) = 65 % Inhibitory activity to block binding of [3H]-leukotriene D4 to LTD4 receptor sites in homogenized guinea pig lung at 10 uM ChEMBL. 2547071

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.