Detailed information for compound 159576

Basic information

Technical information
  • TDR Targets ID: 159576
  • Name: 2-[[4-[[2-(2H-tetrazol-5-ylmethyl)cyclopentyl ]methyl]phenoxy]methyl]quinoline
  • MW: 399.488 | Formula: C24H25N5O
  • H donors: 1 H acceptors: 4 LogP: 5.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CC(C(C1)Cc1ccc(cc1)OCc1ccc2c(n1)cccc2)Cc1nnn[nH]1
  • InChi: 1S/C24H25N5O/c1-2-7-23-18(4-1)10-11-21(25-23)16-30-22-12-8-17(9-13-22)14-19-5-3-6-20(19)15-24-26-28-29-27-24/h1-2,4,7-13,19-20H,3,5-6,14-16H2,(H,26,27,28,29)
  • InChiKey: AQNPOVSLJSQEIU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[[2-(2H-1,2,3,4-tetrazol-5-ylmethyl)cyclopentyl]methyl]phenoxy]methyl]quinoline

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
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1564 1 1
Plasmodium vivax hypothetical protein, conserved 0.1564 1 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1564 1 1
Onchocerca volvulus 0.1564 1 1
Brugia malayi brahma associated protein 60 kDa 0.1564 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0557 0 0.5
Schistosoma mansoni hypothetical protein 0.1564 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1564 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.083 0.2718 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0557 0 0.5
Leishmania major hypothetical protein, conserved 0.0557 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1564 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0557 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.1564 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.083 0.2718 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1564 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0557 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0557 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0557 0 0.5
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0557 0 0.5
Schistosoma mansoni hypothetical protein 0.1564 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0557 0 0.5
Loa Loa (eye worm) brahma associated protein 0.1564 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1564 1 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1564 1 0.5
Leishmania major hypothetical protein, conserved 0.0557 0 0.5
Chlamydia trachomatis SWIB complex protein 0.1564 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0557 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0557 0 0.5
Brugia malayi Dihydrofolate reductase 0.083 0.2718 0.2718
Leishmania major hypothetical protein, conserved 0.0557 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1564 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1564 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0557 0 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1564 1 1
Echinococcus multilocularis dihydrofolate reductase 0.083 0.2718 0.2718
Echinococcus multilocularis tumor protein p63 0.1369 0.8059 0.8059
Echinococcus granulosus dihydrofolate reductase 0.083 0.2718 0.2718
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0557 0 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1564 1 1
Leishmania major hypothetical protein, conserved 0.0557 0 0.5
Schistosoma mansoni brg-1 associated factor 0.1564 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.083 0.2718 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.083 0.2718 0.2718
Trypanosoma cruzi hypothetical protein, conserved 0.0557 0 0.5
Brugia malayi dihydrofolate reductase family protein 0.083 0.2718 0.2718
Leishmania major hypothetical protein, conserved 0.0557 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1564 1 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1564 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0557 0 0.5
Schistosoma mansoni hypothetical protein 0.1564 1 1
Schistosoma mansoni dihydrofolate reductase 0.083 0.2718 0.2718
Echinococcus granulosus tumor protein p63 0.1369 0.8059 0.8059
Echinococcus multilocularis SWI:SNF matrix associated 0.1564 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 10 mg kg-1 Tested in vivo for LTD4-induced bronchoconstriction after oral administration by Dermal wheal assay method ChEMBL. 2170649
ED50 (functional) = 12 mg kg-1 Tested in vivo for antigen-induced systemic anaphylaxis after oral administration ChEMBL. 2170649
IC50 (functional) = 20 nM Inhibition of leukotriene-induced contractions of peripheral guinea pig lung strip ChEMBL. 2170649
Ki (binding) = 15 nM In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea pig lung membrane ChEMBL. 2170649
Ki (binding) = 15 nM In vitro binding affinity against cysteinyl leukotriene D4 receptor from guinea pig lung membrane ChEMBL. 2170649

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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