Detailed information for compound 1623246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.483 | Formula: C22H27N5O
  • H donors: 1 H acceptors: 2 LogP: 3.86 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCC(CC1)Nc1c(nc2n1nccc2)c1ccc(cc1)N1CCOCC1
  • InChi: 1S/C22H27N5O/c1-2-5-18(6-3-1)24-22-21(25-20-7-4-12-23-27(20)22)17-8-10-19(11-9-17)26-13-15-28-16-14-26/h4,7-12,18,24H,1-3,5-6,13-16H2
  • InChiKey: TXBZSAMCQWEJGR-UHFFFAOYSA-N  


Substructure search Similarity search

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 arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
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
Trypanosoma brucei hypothetical protein, conserved 0.0532 0.2616 0.5
Echinococcus multilocularis zinc finger protein Ran binding 0.0532 0.2616 0.242
Onchocerca volvulus 0.0532 0.2616 0.2223
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0532 0.2616 0.5
Echinococcus multilocularis ring and YY1 binding protein 0.0532 0.2616 0.242
Chlamydia trachomatis DNA topoisomerase I 0.1497 0.8443 0.5
Loa Loa (eye worm) brahma associated protein 0.1497 0.8443 1
Trichomonas vaginalis conserved hypothetical protein 0.1497 0.8443 0.5
Echinococcus granulosus ring and YY1 binding protein 0.0532 0.2616 0.242
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1497 0.8443 1
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0532 0.2616 0.2223
Schistosoma mansoni TRABID protein (C64 family) 0.0532 0.2616 0.3098
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0532 0.2616 0.5
Leishmania major hypothetical protein, conserved 0.0532 0.2616 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0532 0.2616 0.5
Echinococcus multilocularis tumor protein p63 0.1754 1 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0532 0.2616 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1497 0.8443 0.8402
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1497 0.8443 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1497 0.8443 0.8402
Loa Loa (eye worm) hypothetical protein 0.0532 0.2616 0.2223
Leishmania major hypothetical protein, conserved 0.0532 0.2616 0.5
Loa Loa (eye worm) hypothetical protein 0.0532 0.2616 0.2223
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0532 0.2616 0.242
Schistosoma mansoni hypothetical protein 0.0532 0.2616 0.3098
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0532 0.2616 0.242
Schistosoma mansoni cellular tumor antigen P53 0.0257 0.095 0.1125
Schistosoma mansoni hypothetical protein 0.1497 0.8443 1
Schistosoma mansoni brg-1 associated factor 0.1497 0.8443 1
Trypanosoma cruzi hypothetical protein, conserved 0.0532 0.2616 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0532 0.2616 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1497 0.8443 0.8402
Trypanosoma cruzi WLM domain containing protein, putative 0.0532 0.2616 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0532 0.2616 0.5
Onchocerca volvulus 0.0532 0.2616 0.2223
Schistosoma mansoni RNA binding protein 0.0532 0.2616 0.3098
Schistosoma mansoni zinc finger protein 0.0532 0.2616 0.3098
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1497 0.8443 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1497 0.8443 1
Loa Loa (eye worm) hypothetical protein 0.0532 0.2616 0.2223
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0532 0.2616 0.5
Loa Loa (eye worm) hypothetical protein 0.0532 0.2616 0.2223
Echinococcus granulosus zinc finger protein Ran binding 0.0532 0.2616 0.242
Brugia malayi SWIB/MDM2 domain containing protein 0.1497 0.8443 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1497 0.8443 1
Trypanosoma brucei hypothetical protein, conserved 0.0532 0.2616 0.5
Onchocerca volvulus 0.0532 0.2616 0.2223
Schistosoma mansoni fusion 0.0532 0.2616 0.3098
Trypanosoma cruzi hypothetical protein, conserved 0.0532 0.2616 0.5
Onchocerca volvulus 0.1497 0.8443 1
Loa Loa (eye worm) hypothetical protein 0.0532 0.2616 0.2223
Leishmania major hypothetical protein, conserved 0.0532 0.2616 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0532 0.2616 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1497 0.8443 0.8402
Plasmodium vivax hypothetical protein, conserved 0.1497 0.8443 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0532 0.2616 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1497 0.8443 1
Leishmania major hypothetical protein, conserved 0.0532 0.2616 0.5
Brugia malayi brahma associated protein 60 kDa 0.1497 0.8443 1
Chlamydia trachomatis SWIB complex protein 0.1497 0.8443 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.1497 0.8443 0.8402
Echinococcus multilocularis SWI:SNF matrix associated 0.1497 0.8443 0.8402
Schistosoma mansoni lipoxygenase 0.0142 0.0259 0.0307
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0532 0.2616 0.242
Echinococcus granulosus Zinc finger RanBP2 type 0.0532 0.2616 0.242
Schistosoma mansoni hypothetical protein 0.1497 0.8443 1
Onchocerca volvulus 0.0532 0.2616 0.2223
Brugia malayi brahma associated protein 60 kDa 0.1497 0.8443 1
Schistosoma mansoni hypothetical protein 0.1497 0.8443 1
Leishmania major hypothetical protein, conserved 0.0532 0.2616 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.76 uM Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as reduction in A23187 and AA-stimulated 5-LO product formation preincubated for 15 mins prior stimulation measured after 10 mins by HPLC analysis ChEMBL. 22326163
IC50 (binding) = 2.22 uM Inhibition of 5-lipoxygenase in S100 cell free fraction of human polymorphonuclear leukocytes assessed as reduction in 5-LO product formation preincubated for 15 mins measured after 10 mins by HPLC analysis ChEMBL. 22326163

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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