Detailed information for compound 1823442

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)NN(CC(=O)N[C@H](C(=O)N)[C@H](O)C)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)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)72-33(16-9-22-66-48(57)58)43(87)74-35(18-11-24-68-50(61)62)45(89)75-34(17-10-23-67-49(59)60)44(88)73-32(13-4-6-19-52)42(86)76-36(14-5-7-20-53)46(90)78-79(26-12-25-69-51(63)64)27-37(82)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,72,84)(H,73,88)(H,74,87)(H,75,89)(H,76,86)(H,77,82)(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: ZVEVAFUVCPMOIH-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
Giardia lamblia High cysteine membrane protein Group 2 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 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
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 hypothetical 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
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
Brugia malayi celfurPC protein 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
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 Proprotein convertase subtilisin/kexin type 6 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 beta-lactamase family protein 0.0042 0.0348 0.0345
Echinococcus granulosus protein kinase c epsilon type 0.0045 0.0464 0.0781
Echinococcus granulosus Protein kinase C brain isozyme 0.0045 0.0464 0.0781
Brugia malayi proprotein convertase 2 0.0111 0.3217 0.3694
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0053 0.0032
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0348 0.5
Schistosoma mansoni atypical protein kinase C 0.0045 0.0464 0.0728
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0348 0.0533
Loa Loa (eye worm) hypothetical protein 0.0045 0.0464 0.048
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0348 0.0662
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Giardia lamblia High cysteine membrane protein Group 2 0.0066 0.1338 0.6025
Loa Loa (eye worm) AGC/PKN protein kinase 0.0045 0.0464 0.048
Schistosoma mansoni serine/threonine-protein kinase 0.0087 0.2198 0.3666
Echinococcus multilocularis Glutaredoxin protein 5 0.0086 0.2158 0.4712
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Echinococcus multilocularis 0.0143 0.4521 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0108 0.3066 0.5165
Echinococcus multilocularis rac serine:threonine kinase 0.0087 0.2198 0.4801
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0087 0.2198 1
Brugia malayi Pre-SET motif family protein 0.0242 0.8618 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3066 0.3042
Toxoplasma gondii AGC kinase 0.013 0.4003 1
Schistosoma mansoni furin-1 (S08 family) 0.0077 0.1802 0.2995
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0464 0.0431
Brugia malayi neuroendocrine convertase 1 precursor 0.0111 0.3217 0.3694
Echinococcus granulosus Furin 1 0.0042 0.0347 0.0584
Loa Loa (eye worm) hypothetical protein 0.0177 0.5936 0.6869
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0045 0.0464 0.092
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0464 0.0431
Onchocerca volvulus 0.0042 0.0348 0.0297
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0348 0.0316
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0045 0.0464 0.0781
Loa Loa (eye worm) beta-lactamase 0.0042 0.0348 0.0345
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0348 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.1489 0.1676
Echinococcus multilocularis serine:threonine protein kinase 38 0.0045 0.0464 0.092
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0045 0.0464 0.0781
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Brugia malayi beta-lactamase family protein 0.0042 0.0348 0.0345
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Echinococcus granulosus Glutaredoxin protein 5 0.0086 0.2158 0.3635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0086 0.2158 0.4712
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0348 0.0316
Brugia malayi p70 ribosomal S6 kinase beta 0.013 0.4003 0.4612
Schistosoma mansoni serine/threonine-protein kinase 0.0087 0.2198 0.3666
Echinococcus granulosus protein kinase c iota type 0.0045 0.0464 0.0781
Echinococcus multilocularis serine threonine protein kinase 0.0045 0.0464 0.092
Trypanosoma cruzi Protein kinase B 0.0087 0.2198 1
Brugia malayi endoprotease bli-4 precursor 0.0177 0.5936 0.6869
Brugia malayi Hr1 repeat family protein 0.0045 0.0464 0.048
Echinococcus granulosus protein kinase C gamma type 0.0045 0.0464 0.0781
Echinococcus multilocularis Furin 1 0.0042 0.0347 0.0658
Echinococcus granulosus nervana 2 0.0086 0.2158 0.3635
Brugia malayi beta-lactamase 0.0042 0.0348 0.0345
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Brugia malayi protein kinase C II. 0.0045 0.0464 0.048
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0348 0.5
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0108 0.3066 0.6744
Echinococcus granulosus nervana 2 0.0086 0.2158 0.3635
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0045 0.0464 0.048
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0464 0.092
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0045 0.0464 0.048
Mycobacterium leprae Probable lipase LipE 0.0042 0.0348 0.5
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0045 0.0464 0.0781
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0087 0.2198 0.3702
Brugia malayi Protein kinase domain containing protein 0.013 0.4003 0.4612
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0348 0.0345
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.9671 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0045 0.0464 0.092
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0087 0.2198 0.4801
Echinococcus granulosus serine threonine protein kinase nrc 0.0087 0.2198 0.3702
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0348 0.0587
Loa Loa (eye worm) AGC/NDR protein kinase 0.0045 0.0464 0.048
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0045 0.0464 0.092
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Entamoeba histolytica PH domain containing protein kinase, putative 0.0087 0.2198 0.4899
Onchocerca volvulus 0.0042 0.0348 0.0297
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Echinococcus multilocularis protein kinase c epsilon type 0.0045 0.0464 0.092
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0086 0.2158 0.3635
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0177 0.5936 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.013 0.4003 0.4612
Echinococcus granulosus serine/threonine protein kinase 0.0087 0.2198 0.3702
Echinococcus granulosus NDR protein kinase 0.0045 0.0464 0.0781
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0348 0.1378
Echinococcus multilocularis neuroendocrine convertase 2 0.0111 0.3217 0.7082
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Entamoeba histolytica protein kinase 2, putative 0.0087 0.2198 0.4899
Echinococcus multilocularis protein kinase c iota type 0.0045 0.0464 0.092
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0464 0.0431
Entamoeba histolytica protein kinase, putative 0.013 0.4003 1
Toxoplasma gondii ABC1 family protein 0.0042 0.0348 0.0748
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0045 0.0464 0.048
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0087 0.2198 1
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0464 0.0431
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Brugia malayi Protein kinase domain containing protein 0.0045 0.0464 0.048
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0348 0.0316
Trypanosoma brucei rac serine-threonine kinase, putative 0.013 0.4003 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0053 0.0032
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0045 0.0464 0.092
Brugia malayi Protein kinase domain containing protein 0.0045 0.0464 0.048
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.013 0.4003 0.4612
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0053 0.0089
Mycobacterium ulcerans lipase LipD 0.0042 0.0348 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0464 0.092
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0087 0.2198 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0053 0.0032
Echinococcus granulosus furin 0.0177 0.5936 1
Echinococcus granulosus neuroendocrine convertase 2 0.0111 0.3217 0.5419
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0042 0.0347 0.0314
Entamoeba histolytica PH domain containing protein kinase, putative 0.0087 0.2198 0.4899
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0464 0.0728
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Trichomonas vaginalis esterase, putative 0.0042 0.0348 0.0316
Echinococcus multilocularis nervana 2 0.0086 0.2158 0.4712
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0044 0.0424 0.0391
Entamoeba histolytica protein kinase, putative 0.013 0.4003 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Mycobacterium ulcerans beta-lactamase 0.0042 0.0348 0.5
Trichomonas vaginalis AGC family protein kinase 0.013 0.4003 0.3983
Mycobacterium ulcerans hypothetical protein 0.0042 0.0348 0.5
Schistosoma mansoni serine/threonine kinase 0.0045 0.0464 0.0728
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0042 0.0347 0.053
Entamoeba histolytica protein kinase, putative 0.013 0.4003 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0045 0.0464 0.0781
Onchocerca volvulus 0.0042 0.0348 0.0297
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0108 0.3066 0.3042
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0053 0.0032
Leishmania major hypothetical protein, conserved 0.0042 0.0348 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0348 0.0316
Loa Loa (eye worm) proprotein convertase 2 0.0042 0.0347 0.0343
Echinococcus multilocularis nervana 2 0.0086 0.2158 0.4712
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0348 0.0533
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0348 0.0316
Loa Loa (eye worm) hypothetical protein 0.0042 0.0348 0.0345
Brugia malayi celfurPC protein 0.0143 0.4521 0.5216
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0348 0.0345
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0045 0.0464 0.048
Trichomonas vaginalis set domain proteins, putative 0.0275 1 1
Giardia lamblia Kinase, AGC PKA 0.0087 0.2198 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.8618 1
Loa Loa (eye worm) endoprotease bli-4 0.0177 0.5936 0.6869
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0087 0.2198 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 77 % Inhibition of furin (unknown origin) assessed as HA5-mediated membrane fusion at 100 uM after 36 hrs by cell-based luciferase reporter gene assay ChEMBL. 24359257
Ki (binding) = 21 nM Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins ChEMBL. 24359257
MTD (ADMET) = 10 mg kg-1 Acute toxicity in iv dosed mouse 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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