Detailed information for compound 1654994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.706 | Formula: C26H44N12O4
  • H donors: 9 H acceptors: 4 LogP: -1.38 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)CCCNC(=N)N
  • InChi: 1S/C26H44N12O4/c1-14(2)20(38-23(41)18(35-15(3)39)6-4-12-33-25(29)30)24(42)37-19(7-5-13-34-26(31)32)22(40)36-17-10-8-16(9-11-17)21(27)28/h8-11,14,18-20H,4-7,12-13H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,42)(H,38,41)(H4,29,30,33)(H4,31,32,34)/t18-,19-,20-/m0/s1
  • InChiKey: ZYTBYKTVYKEQNC-UFYCRDLUSA-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 furin (paired basic amino acid cleaving enzyme) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Furin-like protease 1, isoforms 1/1-X/2 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Brugia malayi endoprotease bli-4 precursor Get druggable targets OG5_127788 All targets in OG5_127788
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus furin Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Endoprotease bli-4 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Loa Loa (eye worm) endoprotease bli-4 Get druggable targets OG5_127788 All targets in OG5_127788
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127788 All targets in OG5_127788
Giardia lamblia High cysteine membrane protein Group 2 Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Proprotein convertase subtilisin/kexin type 6 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) Get druggable targets OG5_127788 All targets in OG5_127788
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788
Brugia malayi celfurPC protein Get druggable targets OG5_127788 All targets in OG5_127788
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788

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
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0279 0.1808 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0279 0.1808 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0085 0.0074 0.0407
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.0274 0.1157
Entamoeba histolytica DNA topoisomerase II, putative 0.0279 0.1808 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0193 0.1043 0.1791
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0279 0.1808 1
Chlamydia trachomatis DNA gyrase subunit B 0.0782 0.6319 0.6292
Leishmania major DNA topoisomerase ii 0.0193 0.1043 0.1791
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.0274 0.1157
Loa Loa (eye worm) hypothetical protein 0.0193 0.1043 0.5592
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0689 0.5488 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.1043 0.5592
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.0274 0.1157
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0279 0.1808 1
Echinococcus granulosus furin 0.0177 0.0897 0.4749
Trichomonas vaginalis DNA topoisomerase II, putative 0.0279 0.1808 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0279 0.1808 0.3202
Leishmania major mitochondrial DNA topoisomerase II 0.0689 0.5488 1
Brugia malayi celfurPC protein 0.0143 0.059 0.2978
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0689 0.5488 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.0307 0.1346
Plasmodium vivax DNA topoisomerase II, putative 0.0279 0.1808 0.1747
Brugia malayi proprotein convertase 2 0.0111 0.0307 0.1346
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0279 0.1808 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.0897 0.4749
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.0307 0.1346
Trypanosoma cruzi DNA topoisomerase II, putative 0.0193 0.1043 0.1791
Plasmodium falciparum DNA gyrase subunit B 0.1192 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1192 1 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.0897 0.4963
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0193 0.1043 0.1791
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0085 0.0074 0.0407
Plasmodium falciparum DNA topoisomerase 2 0.0279 0.1808 0.1747
Loa Loa (eye worm) TOPoisomerase family member 0.0279 0.1808 1
Echinococcus multilocularis 0.0143 0.059 0.2978
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0279 0.1808 1
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.0307 0.1346
Brugia malayi Probable DNA topoisomerase II 0.0279 0.1808 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0193 0.1043 0.1791
Plasmodium vivax DNA gyrase subunit B, putative 0.1192 1 1
Brugia malayi endoprotease bli-4 precursor 0.0177 0.0897 0.4749
Trypanosoma brucei DNA topoisomerase ii 0.0689 0.5488 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1192 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.1192 1 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1192 1 0.5
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0279 0.1808 1
Giardia lamblia DNA topoisomerase II 0.0241 0.1472 1
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.0897 0.4749
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.0274 0.1157
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.041 0.299 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0689 0.5488 1
Schistosoma mansoni DNA topoisomerase II 0.0279 0.1808 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1 nM Inhibition of furin ChEMBL. 22682919

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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