Detailed information for compound 1823438

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1283.54 | Formula: C51H102N28O11
  • H donors: 23 H acceptors: 11 LogP: -8.5 Rotable bonds: 62
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CCCNC(=N)N)CCCCN)NC(=O)[C@@H](NC(=O)CN(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/C51H102N28O11/c1-28(70-41(85)31(71-30(3)81)15-8-21-65-47(55)56)40(84)73-36(18-11-24-68-50(61)62)46(90)78-79(26-12-25-69-51(63)64)27-37(82)72-32(16-9-22-66-48(57)58)42(86)74-33(13-4-6-19-52)43(87)75-34(14-5-7-20-53)44(88)76-35(17-10-23-67-49(59)60)45(89)77-38(29(2)80)39(54)83/h28-29,31-36,38,80H,4-27,52-53H2,1-3H3,(H2,54,83)(H,70,85)(H,71,81)(H,72,82)(H,73,84)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H4,55,56,65)(H4,57,58,66)(H4,59,60,67)(H4,61,62,68)(H4,63,64,69)/t28-,29+,31-,32-,33-,34-,35-,36-,38-/m0/s1
  • InChiKey: QKYCYMXDYGRPKL-DFDGULLDSA-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
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
Loa Loa (eye worm) endoprotease bli-4 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 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
Brugia malayi celfurPC 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
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
Loa Loa (eye worm) hypothetical 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
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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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
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 multilocularis enteropeptidase 0.0158 0.8204 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni P2X receptor subunit 0.0081 0.1081 0.0406
Echinococcus multilocularis Mastin 0.0158 0.8204 1
Schistosoma mansoni hypothetical protein 0.0158 0.8204 0.8068
Schistosoma mansoni P2X receptor subunit 0.0081 0.1081 0.0406
Onchocerca volvulus 0.0158 0.8204 0.5
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.3886 0.3145
Loa Loa (eye worm) endoprotease bli-4 0.0177 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Echinococcus multilocularis 0.0143 0.6817 0.8053
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3546 0.5
Echinococcus granulosus Mastin 0.0158 0.8204 0.7987
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0158 0.8204 0.7987
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni P2X receptor subunit 0.0081 0.1081 0.0406
Echinococcus multilocularis transmembrane protease serine 3 0.0158 0.8204 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Onchocerca volvulus 0.0158 0.8204 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.3546 0.3461
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Onchocerca volvulus 0.0158 0.8204 0.5
Brugia malayi Trypsin family protein 0.0158 0.8204 0.7063
Mycobacterium ulcerans hypothetical protein 0.0158 0.8204 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3546 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.3886 0.3938
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0158 0.8204 0.8068
Brugia malayi Trypsin-like protease protein 5 0.0158 0.8204 0.7063
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Brugia malayi hypothetical protein 0.0158 0.8204 0.7063
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Echinococcus multilocularis glycoprotein Antigen 5 0.0158 0.8204 1
Brugia malayi Trypsin family protein 0.0158 0.8204 0.7063
Schistosoma mansoni hypothetical protein 0.0158 0.8204 0.8068
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Echinococcus granulosus enteropeptidase 0.0158 0.8204 0.7987
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0158 0.8204 0.7987
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Brugia malayi Trypsin family protein 0.0158 0.8204 0.7063
Schistosoma mansoni P2X receptor subunit 0.0081 0.1081 0.0406
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Echinococcus granulosus furin 0.0177 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0158 0.8204 0.7063
Onchocerca volvulus 0.0158 0.8204 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.8204 0.8204
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 1 1
Echinococcus granulosus transmembrane protease serine 3 0.0158 0.8204 0.7987
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Brugia malayi celfurPC protein 0.0143 0.6817 0.4795
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0158 0.8204 1
Onchocerca volvulus 0.0158 0.8204 0.5
Loa Loa (eye worm) trypsin family protein 0.0158 0.8204 0.8204
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni cercarial elastase (S01 family) 0.0158 0.8204 0.8068
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 0.8068
Echinococcus granulosus glycoprotein Antigen 5 0.0158 0.8204 0.7987
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0158 0.8204 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.3546 0.2764
Brugia malayi Trypsin family protein 0.0158 0.8204 0.7063
Onchocerca volvulus 0.0158 0.8204 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 89 nM Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins ChEMBL. 24359257
T1/2 (ADMET) = 1 hr Half life in CD1 mouse plasma at 35 ug by HPLC analysis 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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