Detailed information for compound 1023156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1381.64 | Formula: C56H108N28O13
  • H donors: 24 H acceptors: 13 LogP: -11.32 Rotable bonds: 65
    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)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C56H108N28O13/c1-31(85)42(59)51(97)84-29-11-19-39(84)50(96)83-32(14-6-23-71-52(60)61)43(89)70-28-20-40(86)77-34(16-8-25-73-54(64)65)45(91)81-37(17-9-26-74-55(66)67)49(95)82-38(18-10-27-75-56(68)69)48(94)80-36(13-3-5-22-58)47(93)79-35(12-2-4-21-57)46(92)78-33(15-7-24-72-53(62)63)44(90)76-30-41(87)88/h31-39,42,85H,2-30,57-59H2,1H3,(H,70,89)(H,76,90)(H,77,86)(H,78,92)(H,79,93)(H,80,94)(H,81,91)(H,82,95)(H,83,96)(H,87,88)(H4,60,61,71)(H4,62,63,72)(H4,64,65,73)(H4,66,67,74)(H4,68,69,75)/t31-,32+,33+,34+,35+,36+,37+,38+,39+,42+/m1/s1
  • InChiKey: AEZNKLUYZHBBQF-VBYKQBAYSA-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
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) Get druggable targets OG5_127788 All targets in OG5_127788
Echinococcus granulosus furin 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 japonicum Proprotein convertase subtilisin/kexin type 6 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
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 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 Furin-like protease 1, isoforms 1/1-X/2 precursor, putative 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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
Schistosoma japonicum hypothetical protein 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
Echinococcus multilocularis 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
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
Echinococcus granulosus Furin 1 0.0042 0.1313 0.1025
Onchocerca volvulus 0.0035 0.1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0581 0.0752
Brugia malayi beta-lactamase family protein 0.0035 0.1 0.1294
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.4607 0.5962
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1 0.0132
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1452 0.1219
Mycobacterium ulcerans beta-lactamase 0.0035 0.1 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.4434 0.5391
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1452 0.1219
Brugia malayi beta-lactamase family protein 0.0035 0.1 0.1294
Mycobacterium leprae Probable lipase LipE 0.0035 0.1 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1452 0.1219
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.245 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.4434 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Brugia malayi celfurPC protein 0.0143 0.6103 0.7898
Onchocerca volvulus 0.0035 0.1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1452 0.1219
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.1 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.1 0.5
Echinococcus multilocularis 0.0143 0.6103 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0581 0.0752
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.7727 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1452 0.1577
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.1 0.0587
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.7727 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1 0.0587
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1 0.0132
Loa Loa (eye worm) hypothetical protein 0.0026 0.0558 0.0722
Mycobacterium ulcerans lipase LipD 0.0035 0.1 0.5
Loa Loa (eye worm) beta-lactamase 0.0035 0.1 0.1294
Brugia malayi endoprotease bli-4 precursor 0.0177 0.7727 1
Schistosoma mansoni hypothetical protein 0.0034 0.0954 0.0523
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.4434 0.6977
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.1313 0.1025
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.4607 0.7291
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1452 0.1219
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0581 0.0752
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.4607 0.5634
Toxoplasma gondii ABC1 family protein 0.0035 0.1 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.1 0.1294
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1 0.0587
Brugia malayi beta-lactamase 0.0035 0.1 0.1294
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.1 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.1313 0.1699
Onchocerca volvulus 0.0035 0.1 1
Brugia malayi proprotein convertase 2 0.0111 0.4607 0.5962
Loa Loa (eye worm) hypothetical protein 0.0069 0.2624 0.3395
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1 0.5
Leishmania major hypothetical protein, conserved 0.0035 0.1 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.1 0.1294
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.4434 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1452 0.1879
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Loa Loa (eye worm) hypothetical protein 0.0177 0.7727 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1 0.0132
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1452 0.1577
Trichomonas vaginalis esterase, putative 0.0035 0.1 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.1 0.1294
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1452 0.1879
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.1 0.0759
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1 0.0132
Echinococcus multilocularis Furin 1 0.0042 0.1313 0.1326
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0581 0.0752
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.2983 0.3361
Echinococcus granulosus furin 0.0177 0.7727 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.1313 0.1032
Brugia malayi intermediate filament protein 0.0026 0.0581 0.0752

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.