Detailed information for compound 1696089

Basic information

Technical information
  • TDR Targets ID: 1696089
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-ac etamido-4-methylpentanoyl]amino]-4-methylsulf anylbutanoyl]amino]-5-(diaminomethylideneamin o)pentanoyl]amino]-3-methylbutanoyl]amino]-6- amino-N-[(2S)-1-amino-5-(diaminomethylideneam ino)-1-oxopentan-2-yl]hexanamide
  • MW: 843.096 | Formula: C36H70N14O7S
  • H donors: 12 H acceptors: 7 LogP: -1.33 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=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)CC(C)C)CCSC)CCCNC(=N)N
  • InChi: 1S/C36H70N14O7S/c1-20(2)19-27(45-22(5)51)33(56)48-26(14-18-58-6)31(54)47-25(13-10-17-44-36(41)42)32(55)50-28(21(3)4)34(57)49-24(11-7-8-15-37)30(53)46-23(29(38)52)12-9-16-43-35(39)40/h20-21,23-28H,7-19,37H2,1-6H3,(H2,38,52)(H,45,51)(H,46,53)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H4,39,40,43)(H4,41,42,44)/t23-,24-,25-,26-,27-,28-/m0/s1
  • InChiKey: NSDBHCQEYZIMBX-QUQVWLGBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(1S)-1-carbamoyl-4-guanidino-butyl]hexanamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-5-guanidino-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-6-amino-N-[(1S)-1-carbamoyl-4-guanidinobutyl]hexanamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(1S)-1-carbamoyl-4-guanidino-butyl]hexanamide
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]hexanamide

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
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
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 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
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
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
Brugia malayi endoprotease bli-4 precursor 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
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0465 0.0465
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.4543 0.5714
Schistosoma mansoni biogenic amine (5HT) receptor 0.0131 0.6782 0.6782
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.4543 0.5714
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Echinococcus granulosus Furin 1 0.0042 0.053 0.0068
Echinococcus multilocularis Furin 1 0.0042 0.053 0.0091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.4543 0.4543
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.4543 0.4543
Loa Loa (eye worm) hypothetical protein 0.0177 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.5393 0.6905
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.5393 0.5168
Echinococcus granulosus biogenic amine 5HT receptor 0.0131 0.6782 0.6625
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.053 0.053
Loa Loa (eye worm) hypothetical protein 0.0131 0.6782 0.6602
Loa Loa (eye worm) endoprotease bli-4 0.0177 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.2465 0.2043
Brugia malayi celfurPC protein 0.0143 0.7602 0.7485
Brugia malayi proprotein convertase 2 0.0111 0.5393 0.5168
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0465 0.0465
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.4543 0.4238
Echinococcus granulosus furin 0.0177 1 1
Echinococcus multilocularis 0.0143 0.7602 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Entamoeba histolytica hypothetical protein 0.0041 0.0465 0.5
Echinococcus multilocularis serotonin receptor 0.0131 0.6782 0.8851
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.4543 0.4277
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.5137 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.4543 0.4277
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.053 0.1032
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.5137 0.6546
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.5137 0.49
Loa Loa (eye worm) hypothetical protein 0.0131 0.6782 0.6602
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.5137 1
Entamoeba histolytica hypothetical protein 0.0041 0.0465 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.2995 0.2995
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.5393 0.5168
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.4543 0.4277
Echinococcus multilocularis serotonin receptor 0.0131 0.6782 0.8851
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.2209 1
Entamoeba histolytica hypothetical protein 0.0041 0.0465 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.0465 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.4543 0.4543

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1900 nM Inhibition of furin ChEMBL. 22682919

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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