Detailed information for compound 1835096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1066.39 | Formula: C49H95N17O9
  • H donors: 14 H acceptors: 9 LogP: 1.32 Rotable bonds: 48
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)NN(CC(=O)N)CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCNC(=N)N
  • InChi: 1S/C49H95N17O9/c1-27(2)22-35(58-32(11)67)42(70)61-37(24-29(5)6)44(72)63-38(25-30(7)8)45(73)62-36(23-28(3)4)43(71)59-33(17-14-19-56-48(52)53)41(69)64-40(31(9)10)47(75)60-34(16-12-13-18-50)46(74)65-66(26-39(51)68)21-15-20-57-49(54)55/h27-31,33-38,40H,12-26,50H2,1-11H3,(H2,51,68)(H,58,67)(H,59,71)(H,60,75)(H,61,70)(H,62,73)(H,63,72)(H,64,69)(H,65,74)(H4,52,53,56)(H4,54,55,57)/t33-,34-,35-,36-,37-,38-,40-/m0/s1
  • InChiKey: ZZCZYODHDZJCGC-OWKUVMJRSA-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 proprotein convertase subtilisin/kexin type 6 Starlite/ChEMBL References
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 celfurPC protein 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
Giardia lamblia High cysteine membrane protein Group 2 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 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
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
Echinococcus granulosus furin 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 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 Endoprotease bli-4 precursor, putative Get druggable targets OG5_127788 All targets in OG5_127788
Schistosoma japonicum 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
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 neuroendocrine convertase 2 0.0185 0.4087 0.0526
Echinococcus multilocularis neuroendocrine convertase 2 0.0185 0.4087 0.1038
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0179 0.3758 0.5
Echinococcus multilocularis 0.0238 0.6922 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0179 0.3758 0.5
Brugia malayi celfurPC protein 0.0238 0.6922 0.4795

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 240 uM Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay ChEMBL. 24350995
Ki (binding) = 400 nM Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
Ki (binding) = 1120 nM Inhibition of human recombinant furin expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr ChEMBL. 24350995
T1/2 (ADMET) = 5.6 hr Half life in CD-1 mouse plasma at 0.5 ug/uL by RP-HPLC analysis ChEMBL. 24350995

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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