Detailed information for compound 1187532

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1421.7 | Formula: C59H112N28O13
  • H donors: 24 H acceptors: 13 LogP: -10.17 Rotable bonds: 64
    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)C1(CCCC1)NC(=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/C59H112N28O13/c1-33(88)43(62)52(99)87-31-13-21-41(87)51(98)84-40(20-12-30-77-58(71)72)50(97)86-59(22-4-5-23-59)53(100)85-39(19-11-29-76-57(69)70)49(96)83-38(18-10-28-75-56(67)68)48(95)82-37(17-9-27-74-55(65)66)47(94)81-36(15-3-7-25-61)46(93)80-35(14-2-6-24-60)45(92)79-34(16-8-26-73-54(63)64)44(91)78-32-42(89)90/h33-41,43,88H,2-32,60-62H2,1H3,(H,78,91)(H,79,92)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,98)(H,85,100)(H,86,97)(H,89,90)(H4,63,64,73)(H4,65,66,74)(H4,67,68,75)(H4,69,70,76)(H4,71,72,77)/t33-,34+,35+,36+,37+,38+,39+,40+,41+,43+/m1/s1
  • InChiKey: YUNPMPULFZIMPN-GNRVEQRRSA-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
Schistosoma japonicum Proprotein convertase subtilisin/kexin type 6 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
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
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
Candida albicans subtilisin-like endoprotease involved in processing C. albicans Sap2 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 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 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
Loa Loa (eye worm) endoprotease bli-4 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
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 Furin-like protease 1, isoforms 1/1-X/2 precursor, putative 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
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.2678 0.5496
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0324 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0324 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1395 0.1395
Loa Loa (eye worm) beta-lactamase 0.0041 0.0324 0.0324
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.2556 0.2556
Echinococcus granulosus Furin 1 0.0042 0.0362 0.0362
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0324 0.0877
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1395 0.1395
Echinococcus multilocularis 0.0143 0.3731 0.3731
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.255 0.255
Entamoeba histolytica hypothetical protein 0.008 0.164 0.1432
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.0045 0.0481 0.0481
Entamoeba histolytica hypothetical protein 0.008 0.164 0.1432
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4006 0.4006
Echinococcus granulosus furin 0.0177 0.4873 0.4873
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.1498 0.1498
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.4873 0.4873
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.7638 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.1498 0.1498
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.4006 0.4006
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0324 0.0664
Trichomonas vaginalis esterase, putative 0.0041 0.0324 0.0877
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0324 0.0324
Leishmania major hypothetical protein, conserved 0.0055 0.0787 0.3946
Onchocerca volvulus 0.0041 0.0324 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Loa Loa (eye worm) RNA binding protein 0.0073 0.1395 0.1395
Onchocerca volvulus 0.0041 0.0324 0.5
Echinococcus multilocularis expressed conserved protein 0.0099 0.2281 0.2281
Brugia malayi beta-lactamase 0.0041 0.0324 0.0664
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.2556 0.2556
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0787 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0106 0.2495 0.2495
Brugia malayi hypothetical protein 0.0035 0.0142 0.0291
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.164 0.164
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.0362 0.0362
Echinococcus multilocularis Niemann Pick C1 protein 0.0151 0.401 0.401
Echinococcus granulosus Niemann Pick C1 protein 0.0151 0.401 0.401
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0481 0.1519
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1498 1
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0432 0.0432
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.1498 0.1498
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Schistosoma mansoni patched 1 0.0045 0.0481 0.0481
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.2678 0.2678
Schistosoma mansoni hypothetical protein 0.008 0.164 0.164
Brugia malayi TAR-binding protein 0.0073 0.1395 0.2863
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0324 0.0877
Entamoeba histolytica hypothetical protein 0.008 0.164 0.1432
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0324 0.0324
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.4006 0.4006
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0787 0.3946
Schistosoma mansoni hypothetical protein 0.0044 0.0426 0.0426
Brugia malayi RNA binding protein 0.0073 0.1395 0.2863
Brugia malayi proprotein convertase 2 0.0111 0.2678 0.5496
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.1395 0.2863
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Entamoeba histolytica hypothetical protein 0.008 0.164 0.1432
Loa Loa (eye worm) hypothetical protein 0.0069 0.1283 0.1283
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.2556 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0324 0.0324
Loa Loa (eye worm) hypothetical protein 0.0056 0.0822 0.0822
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.0787 0.3946
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.2556 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0041 0.0324 0.0324
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0151 0.4006 0.4006
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1498 1
Echinococcus multilocularis tar DNA binding protein 0.0073 0.1395 0.1395
Mycobacterium ulcerans lipase LipD 0.0041 0.0324 0.5
Brugia malayi celfurPC protein 0.0143 0.3731 0.7655
Onchocerca volvulus 0.0041 0.0324 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Loa Loa (eye worm) TAR-binding protein 0.0073 0.1395 0.1395
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.0787 0.5255
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0324 0.4114
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0362 0.1032
Mycobacterium ulcerans beta-lactamase 0.0041 0.0324 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0324 0.0877
Brugia malayi beta-lactamase family protein 0.0041 0.0324 0.0664
Echinococcus multilocularis protein dispatched 1 0.0052 0.0695 0.0695
Brugia malayi endoprotease bli-4 precursor 0.0177 0.4873 1
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.2678 0.2678
Toxoplasma gondii ABC1 family protein 0.0041 0.0324 0.4114
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.1498 1
Mycobacterium ulcerans hypothetical protein 0.0041 0.0324 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0787 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.164 0.164
Loa Loa (eye worm) hypothetical protein 0.0055 0.0787 0.0787
Echinococcus multilocularis Furin 1 0.0042 0.0362 0.0362
Brugia malayi hypothetical protein 0.0055 0.0787 0.1615
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.1161 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0787 1
Echinococcus granulosus expressed conserved protein 0.0099 0.2281 0.2281
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4006 0.4006
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.1498 1
Brugia malayi beta-lactamase family protein 0.0041 0.0324 0.0664
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0151 0.4006 0.4006
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0481 0.0481
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.1498 0.3073
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0324 0.0877
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0324 0.0877
Schistosoma mansoni hypothetical protein 0.0044 0.0426 0.0426
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0481 0.0481
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0151 0.4006 0.822
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0481 0.0481
Schistosoma mansoni transcription factor LCR-F1 0.008 0.164 0.164
Echinococcus granulosus tar DNA binding protein 0.0073 0.1395 0.1395
Schistosoma mansoni hypothetical protein 0.0034 0.0109 0.0109
Brugia malayi hypothetical protein 0.008 0.164 0.3366
Brugia malayi Niemann-Pick C1 protein precursor 0.0106 0.2495 0.512
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0151 0.4006 0.4006
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.1395 0.1395
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.0362 0.0362
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1395 0.1395
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0324 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0481 0.0481
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0324 0.2162
Echinococcus multilocularis protein patched 0.0045 0.0481 0.0481
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1395 0.1395
Echinococcus granulosus Niemann Pick C1 protein 0.0106 0.2495 0.2495
Schistosoma mansoni hypothetical protein 0.0044 0.0426 0.0426
Schistosoma mansoni hypothetical protein 0.0044 0.0426 0.0426
Mycobacterium leprae Probable lipase LipE 0.0041 0.0324 0.5
Brugia malayi CHE-14 protein 0.0045 0.0481 0.0987
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0324 0.0324
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0787 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.4873 0.4873
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0106 0.2495 1
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0432 0.0432
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0151 0.4006 0.4006
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0324 0.0324
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1395 0.1395
Loa Loa (eye worm) hypothetical protein 0.0106 0.2495 0.2495
Loa Loa (eye worm) hypothetical protein 0.0177 0.4873 0.4873
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.1498 0.1498
Brugia malayi RNA, U transporter 1 0.0088 0.1906 0.391

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.

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