Detailed information for compound 1024879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1555.86 | Formula: C62H118N30O15S
  • H donors: 26 H acceptors: 15 LogP: -11.96 Rotable bonds: 72
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)CCC(=O)N)CCCNC(=N)N)CSC)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C62H118N30O15S/c1-33(93)46(66)57(107)92-30-12-20-43(92)56(106)90-41(21-22-44(65)94)54(104)88-40(19-11-29-81-62(75)76)53(103)91-42(32-108-2)55(105)89-39(18-10-28-80-61(73)74)52(102)87-38(17-9-27-79-60(71)72)51(101)86-37(16-8-26-78-59(69)70)50(100)85-36(14-4-6-24-64)49(99)84-35(13-3-5-23-63)48(98)83-34(15-7-25-77-58(67)68)47(97)82-31-45(95)96/h33-43,46,93H,3-32,63-64,66H2,1-2H3,(H2,65,94)(H,82,97)(H,83,98)(H,84,99)(H,85,100)(H,86,101)(H,87,102)(H,88,104)(H,89,105)(H,90,106)(H,91,103)(H,95,96)(H4,67,68,77)(H4,69,70,78)(H4,71,72,79)(H4,73,74,80)(H4,75,76,81)/t33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,46+/m1/s1
  • InChiKey: BUQTYJHHKYKKDL-KOHOUULDSA-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 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
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus multilocularis 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 japonicum Endoprotease bli-4 precursor, putative 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
Brugia malayi endoprotease bli-4 precursor 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
Giardia lamblia High cysteine membrane protein Group 2 Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum hypothetical protein 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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
Brugia malayi celfurPC protein Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus furin Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum Furin-like protease 1, isoforms 1/1-X/2 precursor, putative 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
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 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
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0388 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.2976 1
Brugia malayi proprotein convertase 2 0.0111 0.5847 0.5847
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0388 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0034 0.0985 0.1754
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0388 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.3685 0.3685
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.1463 0.1463
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.5616 0.5616
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0388 1
Schistosoma mansoni hypothetical protein 0.0034 0.0985 0.0985
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.5847 0.5847
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0034 0.0985 0.1754
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Trichomonas vaginalis hypothetical protein 0.0034 0.0985 0.1754
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.5616 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0388 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.5847 0.7459
Loa Loa (eye worm) hypothetical protein 0.0025 0.0388 0.0388
Loa Loa (eye worm) endoprotease bli-4 0.0177 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Echinococcus multilocularis 0.0143 0.7838 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.3207 0.3207
Giardia lamblia Furin precursor putative serine protease 0.0034 0.0985 0.3309
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 1 1
Brugia malayi hypothetical protein 0.0025 0.0388 0.0388
Leishmania major hypothetical protein, conserved 0.0025 0.0388 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Echinococcus granulosus furin 0.0177 1 1
Brugia malayi celfurPC protein 0.0143 0.7838 0.7838
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.1463 0.1463
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.5847 0.5847
Echinococcus granulosus Furin 1 0.0042 0.1463 0.1463
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0034 0.0985 0.1754
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0388 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Echinococcus multilocularis Furin 1 0.0042 0.1463 0.1866
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1463 0.2604
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0388 1
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0985 0.1754
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.5616 0.7165
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.5616 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 0.1 uM Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage ChEMBL. 17537721

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.