Detailed information for compound 1823443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1122.38 | Formula: C46H91N25O8
  • H donors: 20 H acceptors: 8 LogP: -6.85 Rotable bonds: 55
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NC/C=C/CNC(=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)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C46H91N25O8/c1-27(65-37(75)30(66-28(2)72)15-9-23-61-43(51)52)35(73)67-32(16-10-24-62-44(53)54)39(77)70-34(18-12-26-64-46(57)58)41(79)71-33(17-11-25-63-45(55)56)40(78)69-31(14-4-6-20-48)38(76)68-29(13-3-5-19-47)36(74)59-21-7-8-22-60-42(49)50/h7-8,27,29-34H,3-6,9-26,47-48H2,1-2H3,(H,59,74)(H,65,75)(H,66,72)(H,67,73)(H,68,76)(H,69,78)(H,70,77)(H,71,79)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63)(H4,57,58,64)/b8-7+/t27-,29-,30-,31-,32-,33-,34-/m0/s1
  • InChiKey: FEFCSKQJELLZOL-AZWWYLJXSA-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 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
Brugia malayi endoprotease bli-4 precursor 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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
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
Echinococcus granulosus furin 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
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 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
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
Schistosoma japonicum Furin-like protease 1, isoforms 1/1-X/2 precursor, putative 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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0329 0.406 1
Echinococcus multilocularis 0.0458 0.7071 1
Giardia lamblia High cysteine membrane protein Group 2 0.0175 0.0484 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0583 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0282 0.2978 0.2492
Echinococcus granulosus furin 0.0583 1 1
Brugia malayi celfurPC protein 0.0458 0.7071 0.2842
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Loa Loa (eye worm) endoprotease bli-4 0.0583 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0329 0.406 1
Brugia malayi proprotein convertase 2 0.0437 0.6587 0.1661
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0329 0.406 0.5313
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Loa Loa (eye worm) hypothetical protein 0.0284 0.3011 0.2527
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0329 0.406 0.3649
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0182 0.0647 0.1594
Loa Loa (eye worm) hypothetical protein 0.0583 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0437 0.6587 0.9247
Echinococcus granulosus neuroendocrine convertase 2 0.0437 0.6587 0.6351

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 44 % Inhibition of furin (unknown origin) assessed as HA5-mediated membrane fusion at 100 uM after 36 hrs by cell-based luciferase reporter gene assay ChEMBL. 24359257
Ki (binding) = 6 nM Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins ChEMBL. 24359257
MTD (ADMET) > 10 mg kg-1 Acute toxicity in iv dosed mouse ChEMBL. 24359257

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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