TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 784.947 | Formula: C41H56N10O6
H donors: 8 H acceptors: 5 LogP: 2.89 Rotable bonds: 30
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCNC(=O)OCc1ccccc1
InChi: 1S/C41H56N10O6/c1-27(2)35(39(55)50-32(17-11-23-46-40(44)45)37(53)48-25-29-18-20-31(21-19-29)36(42)43)51-38(54)33(49-34(52)24-28-12-5-3-6-13-28)16-9-10-22-47-41(56)57-26-30-14-7-4-8-15-30/h3-8,12-15,18-21,27,32-33,35H,9-11,16-17,22-26H2,1-2H3,(H3,42,43)(H,47,56)(H,48,53)(H,49,52)(H,50,55)(H,51,54)(H4,44,45,46)/t32-,33-,35-/m0/s1
InChiKey: CYBHHZKAFLKHFE-BVPJJHLOSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	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
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
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
Schistosoma japonicum	Endoprotease bli-4 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
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
Loa Loa (eye worm)	hypothetical protein	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1635	0.1828
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0268	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0107	0.3497	0.3978
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0268	0.5
Plasmodium vivax	SET domain protein, putative	0.0035	0.074	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.011	0.0069
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0268	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.074	0.1036
Trichomonas vaginalis	set domain proteins, putative	0.0277	1	1
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0034	0.0717	0.0461
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0268	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0268	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.011	0.0069
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Brugia malayi	celfurPC protein	0.0143	0.4875	0.5568
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0929	0.1014
Brugia malayi	endoprotease bli-4 precursor	0.0177	0.6187	0.7083
Loa Loa (eye worm)	hypothetical protein	0.0177	0.6187	0.7083
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0177	0.6187	1
Echinococcus granulosus	Furin 1	0.0042	0.1006	0.1475
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0611	0.0824
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.011	0.0069
Schistosoma mansoni	furin-1 (S08 family)	0.0077	0.2355	0.3694
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.074	0.1036
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0268	0.0251
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0268	0.0331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.3497	0.5573
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.3497	0.7108
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0107	0.3497	0.3978
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Echinococcus multilocularis	Furin 1	0.0042	0.1006	0.1881
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.3497	0.5573
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0107	0.3497	0.5573
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0268	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.3497	0.5573
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0034	0.0717	0.0461
Echinococcus multilocularis	musashi	0.0031	0.0611	0.1051
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0268	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.3527	0.3348
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0268	0.026
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0034	0.0717	0.0461
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Loa Loa (eye worm)	proprotein convertase 2	0.0042	0.1006	0.1103
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0107	0.3497	0.7108
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0268	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0611	0.0646
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.011	0.0069
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Schistosoma mansoni	hypothetical protein	0.004	0.0929	0.1347
Giardia lamblia	High cysteine membrane protein Group 2	0.0066	0.1925	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.074	0.1322
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0268	0.0331
Brugia malayi	Pre-SET motif family protein	0.0035	0.074	0.0795
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0611	0.0646
Echinococcus multilocularis		0.0143	0.4875	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0108	0.3527	0.5622
Schistosoma mansoni	lamin	0.0031	0.0611	0.0824
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0268	0.026
Echinococcus multilocularis	lamin dm0	0.0031	0.0611	0.1051
Brugia malayi	intermediate filament protein	0.0031	0.0611	0.0646
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Echinococcus granulosus	lamin dm0	0.0031	0.0611	0.0824
Loa Loa (eye worm)	endoprotease bli-4	0.0177	0.6187	0.7083
Schistosoma mansoni	lamin	0.0031	0.0611	0.0824
Echinococcus multilocularis	neuroendocrine convertase 2	0.0111	0.3667	0.7464
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0268	0.026
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.074	0.1322
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0691	0.0955
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Schistosoma mansoni	hypothetical protein	0.0034	0.0717	0.0998
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0268	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Echinococcus granulosus	neuroendocrine convertase 2	0.0111	0.3667	0.5853
Loa Loa (eye worm)	hypothetical protein	0.0035	0.074	0.0795
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.074	0.1036
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0268	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0107	0.3497	0.5573
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.8714	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0611	0.0646
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0268	0.5
Giardia lamblia	Furin precursor putative serine protease	0.0034	0.0717	0.2708
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0042	0.1006	0.1475
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0268	0.026
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0268	0.0251
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0268	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0268	0.5
Echinococcus granulosus	dna polymerase eta	0.0023	0.0268	0.026
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0268	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0611	0.0646
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.074	0.5
Onchocerca volvulus		0.0035	0.074	0.0137
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0268	0.0251
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.3527	0.3348
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0929	0.1014
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0268	0.5
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0108	0.3527	0.717
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.074	0.1036
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Brugia malayi	proprotein convertase 2	0.0111	0.3667	0.4174
Brugia malayi	Pre-SET motif family protein	0.0243	0.8714	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1635	0.1828
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1635	0.1828
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0268	0.5
Echinococcus granulosus	intermediate filament protein	0.0031	0.0611	0.0824
Echinococcus granulosus	furin	0.0177	0.6187	1
Echinococcus multilocularis	lamin	0.0031	0.0611	0.1051
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0268	0.026
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0268	0.0251
Leishmania major	DNA polymerase eta, putative	0.0023	0.0268	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2065	0.2325
Trypanosoma brucei	unspecified product	0.0023	0.0268	1
Echinococcus granulosus	lamin	0.0031	0.0611	0.0824
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0589	0.0621
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0268	1
Brugia malayi	neuroendocrine convertase 1 precursor	0.0111	0.3667	0.4174
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1635	0.1828
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1006	0.0759
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.074	0.1036
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0717	0.0461
Trichomonas vaginalis	hypothetical protein	0.0034	0.0717	0.0461
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0268	0.0331

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 702 nM	Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins	ChEMBL.	21757345

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

ChEMBL: CHEMBL1808925

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1026928