Detailed information for compound 224988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.549 | Formula: C31H26N2O4
  • H donors: 2 H acceptors: 4 LogP: 5.89 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCc1ccc(cc1)NC(=O)c1ccc2c(c1)cc(cc2)OCc1ccc2c(n1)cccc2
  • InChi: 1S/C31H26N2O4/c34-30(35)7-3-4-21-8-14-26(15-9-21)33-31(36)24-11-10-22-13-17-28(19-25(22)18-24)37-20-27-16-12-23-5-1-2-6-29(23)32-27/h1-2,5-6,8-19H,3-4,7,20H2,(H,33,36)(H,34,35)
  • InChiKey: OKHNULCDQJNMKH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cysteinyl leukotriene receptor 1 Starlite/ChEMBL References
Cavia porcellus Cysteinyl leukotriene receptor 1 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Treponema pallidum adenosine deaminase 0.2617 1 0.5
Loa Loa (eye worm) hypothetical protein 0.156 0.3225 0.3225
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.1604 0.3507 0.3507
Trypanosoma brucei AMP deaminase, putative 0.1604 0.3507 0.5
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.1604 0.3507 0.3507
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.2617 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1604 0.3507 1
Trypanosoma brucei AMP deaminase, putative 0.1604 0.3507 0.5
Loa Loa (eye worm) AMP deaminase 0.1604 0.3507 0.3507
Echinococcus multilocularis adenosine deaminase 0.2617 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1604 0.3507 1
Leishmania major AMP deaminase, putative 0.1604 0.3507 0.3507
Schistosoma mansoni adenosine deaminase 0.2617 1 1
Leishmania major adenine aminohydrolase 0.2617 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1604 0.3507 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.1604 0.3507 0.3507
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.1604 0.3507 1
Onchocerca volvulus Adenosine deaminase homolog 0.2617 1 1
Trypanosoma brucei AMP deaminase, putative 0.1604 0.3507 0.5
Mycobacterium ulcerans adenosine deaminase 0.2617 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2617 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.2617 1 0.5
Loa Loa (eye worm) hypothetical protein 0.156 0.3225 0.3225
Onchocerca volvulus AMP deaminase 2 homolog 0.1604 0.3507 0.3507
Trypanosoma cruzi AMP deaminase, putative 0.1604 0.3507 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.2617 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.2617 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.2617 1 1
Trypanosoma cruzi AMP deaminase, putative 0.1604 0.3507 1
Loa Loa (eye worm) hypothetical protein 0.156 0.3225 0.3225
Trichomonas vaginalis adenosine deaminase, putative 0.2617 1 0.5
Plasmodium falciparum adenosine deaminase 0.2617 1 1
Entamoeba histolytica adenosine deaminase, putative 0.2617 1 1
Echinococcus granulosus adenosine deaminase 0.2617 1 1
Schistosoma mansoni adenosine deaminase-related 0.2617 1 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.2617 1 0.5
Plasmodium vivax adenosine deaminase, putative 0.2617 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.1604 0.3507 0.5
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.1604 0.3507 1
Loa Loa (eye worm) hypothetical protein 0.156 0.3225 0.3225

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.5 nM Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge ChEMBL. 20621485
Ki (binding) = 1.5 nM In vitro binding affinity towards Cysteinyl leukotriene D4 receptor ChEMBL. 10669566
Ki (binding) = 1.5 nM In vitro binding affinity towards Cysteinyl leukotriene D4 receptor ChEMBL. 10669566

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

2 literature references were collected for this gene.

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