TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 676.812 | Formula: C33H48N12O4
H donors: 8 H acceptors: 4 LogP: -0.5 Rotable bonds: 24
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cc1ccccc1)CCCNC(=N)N
InChi: 1S/C33H48N12O4/c34-28(35)23-14-12-22(13-15-23)20-42-29(47)24(9-4-16-40-32(36)37)44-30(48)26-11-6-18-45(26)31(49)25(10-5-17-41-33(38)39)43-27(46)19-21-7-2-1-3-8-21/h1-3,7-8,12-15,24-26H,4-6,9-11,16-20H2,(H3,34,35)(H,42,47)(H,43,46)(H,44,48)(H4,36,37,40)(H4,38,39,41)/t24-,25-,26-/m0/s1
InChiKey: UVWCKWRKMTWVNX-GSDHBNRESA-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
Schistosoma japonicum	Endoprotease bli-4 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
Candida albicans	subtilisin-like endoprotease involved in processing C. albicans Sap2	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
Echinococcus multilocularis		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
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
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
Brugia malayi	endoprotease bli-4 precursor	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
Schistosoma japonicum	Furin-like protease 1, isoforms 1/1-X/2 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

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)	CXXC zinc finger family protein	0.0034	0.0789	0.073
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0025	0.0507	0.2395
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Loa Loa (eye worm)	hypothetical protein	0.0031	0.07	0.064
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0025	0.0507	0.5
Giardia lamblia	Furin precursor putative serine protease	0.0034	0.0802	0.2663
Schistosoma mansoni	patched 1	0.0045	0.1127	0.1127
Loa Loa (eye worm)	proprotein convertase 2	0.0042	0.1036	0.0979
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1264	0.1264
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1264	0.1264
Echinococcus multilocularis	neuroendocrine convertase 2	0.0111	0.3191	0.3191
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0034	0.0802	0.135
Onchocerca volvulus		0.0052	0.1347	0.3318
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0789	0.0964
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0519	0.0274
Echinococcus multilocularis		0.0143	0.417	0.417
Echinococcus multilocularis	cpg binding protein	0.0036	0.0849	0.0849
Echinococcus granulosus	importin subunit beta 1	0.0031	0.07	0.07
Giardia lamblia	High cysteine membrane protein Group 2	0.0066	0.178	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0938	0.0938
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0938	0.0938
Echinococcus granulosus	survival motor neuron protein 1	0.0254	0.7622	0.7622
Echinococcus granulosus	Niemann Pick C1 protein	0.0149	0.4361	0.4361
Schistosoma mansoni	ran	0.0023	0.0447	0.0447
Brugia malayi	hypothetical protein	0.0039	0.0938	0.1162
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1264	0.1264
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.07	0.198
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Schistosoma mansoni	hypothetical protein	0.0043	0.1077	0.1077
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.07	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1264	0.1264
Brugia malayi	endoprotease bli-4 precursor	0.0177	0.5232	0.684
Onchocerca volvulus		0.0088	0.247	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0108	0.3078	0.3078
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0025	0.0507	0.0474
Schistosoma mansoni	hypothetical protein	0.0331	1	1
Echinococcus multilocularis	Furin 1	0.0042	0.1036	0.1036
Echinococcus multilocularis	protein dispatched 1	0.0051	0.1323	0.1323
Plasmodium vivax	importin-beta 2, putative	0.0031	0.07	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Schistosoma mansoni	hypothetical protein	0.0034	0.0802	0.0802
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Brugia malayi	RNA, U transporter 1	0.0088	0.2472	0.3191
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0025	0.0507	0.0474
Echinococcus multilocularis	sterol regulatory element binding protein	0.0045	0.1127	0.1127
Echinococcus multilocularis	Niemann Pick C1 protein	0.0104	0.2973	0.2973
Schistosoma mansoni	importin beta-1	0.0031	0.07	0.07
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Entamoeba histolytica	hypothetical protein	0.0039	0.0938	0.1947
Entamoeba histolytica	hypothetical protein	0.0039	0.0938	0.1947
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.0447	0.0447
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.1728	1
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0025	0.0507	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1264	0.1592
Echinococcus granulosus	furin	0.0177	0.5232	0.5232
Echinococcus multilocularis	expressed conserved protein	0.0098	0.2777	0.2777
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1127	0.107
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Echinococcus granulosus	Protein patched homolog 1	0.0045	0.1127	0.1127
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0088	0.247	0.247
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.1347	0.1702
Echinococcus multilocularis	Niemann Pick C1 protein	0.0149	0.4361	0.4361
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0025	0.0507	0.5
Echinococcus granulosus	sterol regulatory element binding protein	0.0045	0.1127	0.1127
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0331	1	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.247	0.2422
Echinococcus granulosus	expressed conserved protein	0.0098	0.2777	0.2777
Schistosoma mansoni	cpg binding protein	0.0036	0.0849	0.0849
Entamoeba histolytica	hypothetical protein	0.0039	0.0938	0.1947
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.07	0.07
Echinococcus multilocularis	survival motor neuron protein 1	0.0254	0.7622	0.7622
Echinococcus granulosus	Furin 1	0.0042	0.1036	0.1036
Entamoeba histolytica	hypothetical protein	0.0039	0.0938	0.1947
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1894	0.1841
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0177	0.5232	0.5232
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0025	0.0507	0.2395
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2973	0.2928
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0088	0.247	0.3188
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0025	0.0507	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1264	0.1208
Brugia malayi	neuroendocrine convertase 1 precursor	0.0111	0.3191	0.4141
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0034	0.0802	0.135
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.3078	1
Trichomonas vaginalis	hypothetical protein	0.0034	0.0802	0.135
Brugia malayi	CHE-14 protein	0.0045	0.1127	0.1411
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0106	0.3023	0.3023
Entamoeba histolytica	hypothetical protein	0.0025	0.0507	0.0241
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0034	0.0802	0.135
Echinococcus granulosus	L aminoadipate semialdehyde	0.0088	0.247	0.247
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0108	0.3078	0.3078
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0519	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0789	0.0789
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0519	0.0274
Brugia malayi	Importin beta-1 subunit	0.0031	0.07	0.0847
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1264	0.1264
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.0447	0.0385
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0064	0.0064
Echinococcus multilocularis	snurportin 1	0.0331	1	1
Schistosoma mansoni	hypothetical protein	0.0052	0.1347	0.1347
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0519	1
Leishmania major	phosphopantetheinyl transferase-like protein	0.0025	0.0507	0.8442
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.07	1
Loa Loa (eye worm)	hypothetical protein	0.0177	0.5232	0.5201
Mycobacterium leprae	conserved hypothetical protein	0.0025	0.0507	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Loa Loa (eye worm)	hypothetical protein	0.0254	0.7622	0.7606
Schistosoma mansoni	survival motor neuron protein	0.0052	0.1347	0.1347
Brugia malayi	hypothetical protein	0.0254	0.7622	1
Plasmodium falciparum	importin beta, putative	0.0031	0.07	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0045	0.1127	0.107
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0025	0.0507	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.0077	0.2128	0.2128
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0938	0.0938
Trypanosoma brucei	hypothetical protein, conserved	0.0025	0.0507	0.2395
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0088	0.247	0.247
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Schistosoma mansoni	ran	0.0023	0.0447	0.0447
Echinococcus granulosus	neuroendocrine convertase 2	0.0111	0.3191	0.3191
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0025	0.0507	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0104	0.2973	0.3853
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1439	0.1384
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1264	0.1264
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0938	0.0938
Loa Loa (eye worm)	endoprotease bli-4	0.0177	0.5232	0.5201
Brugia malayi	proprotein convertase 2	0.0111	0.3191	0.4141
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1264	0.1264
Schistosoma mansoni	cpg binding protein	0.0036	0.0849	0.0849
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.0447	0.0511
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.1036	0.2242
Schistosoma mansoni	hypothetical protein	0.0043	0.1077	0.1077
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0104	0.2973	1
Entamoeba histolytica	hypothetical protein	0.0025	0.0519	0.0285
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0072	0.1966	0.1966
Schistosoma mansoni	hypothetical protein	0.0043	0.1077	0.1077
Schistosoma mansoni	hypothetical protein	0.0043	0.1077	0.1077
Echinococcus granulosus	Niemann Pick C1 protein	0.0104	0.2973	0.2973
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0064	0.0064
Echinococcus granulosus	cpg binding protein	0.0036	0.0849	0.0849
Trichomonas vaginalis	conserved hypothetical protein	0.0045	0.1127	0.2587
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0519	0.0274
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.0447	0.0447
Echinococcus multilocularis	protein patched	0.0045	0.1127	0.1127
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.3078	1
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0042	0.1036	0.1036
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0802	0.135
Brugia malayi	celfurPC protein	0.0143	0.417	0.5435

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 37 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: CHEMBL1808919

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 1026805