Detailed information for compound 1742668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1486.77 | Formula: C63H115N29O13
  • H donors: 25 H acceptors: 13 LogP: -7.56 Rotable bonds: 66
    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)Cc1ccc(cc1)O)CCCNC(=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@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)CCCNC(=N)N)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C63H115N29O13/c1-34(83-50(97)40(15-7-27-78-59(68)69)90-57(104)46-20-12-32-92(46)58(105)47(66)35(2)93)49(96)84-41(16-8-28-79-60(70)71)53(100)87-43(18-10-30-81-62(74)75)55(102)88-42(17-9-29-80-61(72)73)54(101)86-38(13-3-5-25-64)51(98)85-39(14-4-6-26-65)52(99)89-44(19-11-31-82-63(76)77)56(103)91-45(48(67)95)33-36-21-23-37(94)24-22-36/h21-24,34-35,38-47,93-94H,3-20,25-33,64-66H2,1-2H3,(H2,67,95)(H,83,97)(H,84,96)(H,85,98)(H,86,101)(H,87,100)(H,88,102)(H,89,99)(H,90,104)(H,91,103)(H4,68,69,78)(H4,70,71,79)(H4,72,73,80)(H4,74,75,81)(H4,76,77,82)/t34-,35+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
  • InChiKey: JZDPXNKLGSHEOX-BWWWXRFQSA-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 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 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
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
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
Schistosoma japonicum Proprotein convertase subtilisin/kexin type 6 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
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 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
Brugia malayi celfurPC protein 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
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 furin-1 (S08 family) 0.0077 0.2672 0.368
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0864 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1245 0.1789
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.7223 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0864 0.1231
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Loa Loa (eye worm) beta-lactamase 0.0037 0.0864 0.1196
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.423 0.5844
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.1979 0.2719
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Mycobacterium ulcerans hypothetical protein 0.0037 0.0864 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1245 0.17
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.086 0.1226
Loa Loa (eye worm) hypothetical protein 0.0044 0.1176 0.1629
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.1979 0.2862
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0864 0.5
Mycobacterium leprae Probable lipase LipE 0.0037 0.0864 0.5
Brugia malayi endoprotease bli-4 precursor 0.0177 0.7223 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.4063 0.5613
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) calcium binding EGF domain-containing protein 0.0019 0.0021 0.0029
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.086 0.1165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0864 0.117
Schistosoma mansoni hypothetical protein 0.0034 0.0726 0.0979
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1432 0.1959
Loa Loa (eye worm) hypothetical protein 0.005 0.1432 0.1982
Brugia malayi Bromodomain containing protein 0.0078 0.27 0.372
Schistosoma mansoni zinc finger protein 0.002 0.009 0.0096
Onchocerca volvulus 0.0037 0.0864 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1245 0.17
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0864 0.0412
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1245 0.17
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0864 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Schistosoma mansoni hypothetical protein 0.0034 0.0716 0.0964
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0716 0.0964
Onchocerca volvulus 0.0037 0.0864 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0864 0.1196
Brugia malayi PHD-finger family protein 0.0026 0.0341 0.0444
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1245 0.17
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0864 0.117
Brugia malayi celfurPC protein 0.0143 0.5665 0.7837
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0864 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0864 0.117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.4063 1
Echinococcus multilocularis geminin 0.0169 0.6863 1
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0864 0.0412
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0864 0.117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Loa Loa (eye worm) hypothetical protein 0.0034 0.0716 0.0991
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1432 0.1959
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Echinococcus multilocularis Furin 1 0.0042 0.107 0.1534
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0864 0.0412
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.423 0.6152
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0864 0.5
Schistosoma mansoni hypothetical protein 0.0169 0.6863 0.95
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Schistosoma mansoni hypothetical protein 0.0021 0.014 0.0165
Toxoplasma gondii ABC1 family protein 0.0037 0.0864 0.5
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.2161 1
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0864 0.0412
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1245 0.1789
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Mycobacterium ulcerans beta-lactamase 0.0037 0.0864 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1245 0.17
Loa Loa (eye worm) hypothetical protein 0.0177 0.7223 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0864 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.023 0.029
Loa Loa (eye worm) low-density lipoprotein receptor domain class A containing protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.107 0.1482
Loa Loa (eye worm) hypothetical protein 0.0042 0.1086 0.1504
Trichomonas vaginalis esterase, putative 0.0037 0.0864 0.0412
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.7223 1
Echinococcus granulosus geminin 0.0169 0.6863 0.95
Loa Loa (eye worm) hypothetical protein 0.0069 0.2327 0.3222
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Loa Loa (eye worm) hypothetical protein 0.004 0.0975 0.135
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1245 0.1724
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.423 0.5844
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Echinococcus multilocularis 0.0143 0.5665 0.8249
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Brugia malayi beta-lactamase 0.0037 0.0864 0.117
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.107 0.1457
Loa Loa (eye worm) hypothetical protein 0.0037 0.0864 0.1196
Mycobacterium ulcerans lipase LipD 0.0037 0.0864 0.5
Echinococcus granulosus furin 0.0177 0.7223 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0864 0.0412
Brugia malayi beta-lactamase family protein 0.0037 0.0864 0.117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1245 0.17
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1432 0.1982
Echinococcus granulosus zinc finger protein 0.002 0.009 0.0096
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0019 0.0021 0.0029
Schistosoma mansoni hypothetical protein 0.0169 0.6863 0.95
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.107 0.1032
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.014 0.0193
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0864 0.5
Brugia malayi proprotein convertase 2 0.0111 0.423 0.5844
Echinococcus multilocularis zinc finger protein 0.002 0.009 0.0101
Schistosoma mansoni bromodomain containing protein 0.0065 0.2148 0.2953
Leishmania major hypothetical protein, conserved 0.0037 0.0864 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 0.2498 0.3459
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.023 0.0305
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Echinococcus granulosus Furin 1 0.0042 0.107 0.1457
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.023 0.029
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.4063 0.5909
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.0029
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.4063 1
Brugia malayi beta-lactamase family protein 0.0037 0.0864 0.117
Brugia malayi Bromodomain containing protein 0.004 0.0972 0.132
Onchocerca volvulus 0.0037 0.0864 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.053 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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