TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 797.087 | Formula: C38H76N12O6
H donors: 10 H acceptors: 5 LogP: 1.95 Rotable bonds: 38
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)CN[C@H](C(=O)OC)C)CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NCCCCCCCCCC
InChi: 1S/C38H76N12O6/c1-6-7-8-9-10-11-12-15-22-44-29(20-17-24-46-38(42)43)33(52)50-32(26(2)3)35(54)49-30(18-13-14-21-39)34(53)48-28(19-16-23-45-37(40)41)31(51)25-47-27(4)36(55)56-5/h26-30,32,44,47H,6-25,39H2,1-5H3,(H,48,53)(H,49,54)(H,50,52)(H4,40,41,45)(H4,42,43,46)/t27-,28-,29-,30-,32-/m0/s1
InChiKey: NWDXUWNFSJNTDE-ANQBNUITSA-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
Loa Loa (eye worm)	endoprotease bli-4	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
Giardia lamblia	High cysteine membrane protein Group 2	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 mansoni	subfamily S8B unassigned peptidase (S08 family)	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
Echinococcus multilocularis	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
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
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
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	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
Echinococcus multilocularis		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
Loa Loa (eye worm)	hypothetical 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
Plasmodium vivax	subtilisin-like protease 2, putative	0.0008	0	0.5
Echinococcus granulosus	Ankyrin	0.03	0.6494	0.6494
Leishmania major	subtilisin-like serine peptidase	0.0008	0	0.5
Toxoplasma gondii	subtilisin SUB8	0.0008	0	0.5
Schistosoma mansoni	hypothetical protein	0.03	0.6494	0.6494
Loa Loa (eye worm)	hypothetical protein	0.0177	0.3763	0.5794
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0042	0.076	0.076
Plasmodium falciparum	subtilisin-like protease 2	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1374	0.2115
Echinococcus multilocularis	Ankyrin	0.03	0.6494	0.6494
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0008	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0686	0.1056
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0008	0	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0111	0.2302	0.2302
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0041	0.0735	0.0735
Toxoplasma gondii	subtilisin SUB7	0.0008	0	0.5
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.03	0.6494	0.6494
Toxoplasma gondii	subtilisin SUB6	0.0008	0	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.0177	0.3763	0.5794
Toxoplasma gondii	subtilisin SUB10	0.0008	0	0.5
Loa Loa (eye worm)	proprotein convertase 2	0.0042	0.076	0.1171
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.03	0.6494	0.6494
Echinococcus multilocularis		0.0143	0.3003	0.3003
Onchocerca volvulus	Netrin receptor homolog	0.03	0.6494	1
Toxoplasma gondii	subtilisin SUB1	0.0008	0	0.5
Schistosoma mansoni	ankyrin 23/unc44	0.03	0.6494	0.6494
Brugia malayi	Immunoglobulin I-set domain containing protein	0.03	0.6494	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Echinococcus multilocularis	tumor necrosis factor receptor superfamily	0.0458	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Schistosoma mansoni	tumor necrosis factor receptor related	0.0458	1	1
Brugia malayi	Trypsin family protein	0.0038	0.0686	0.1056
Brugia malayi	Protein kinase domain containing protein	0.03	0.6494	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0009	0.0025	1
Echinococcus granulosus	furin	0.0177	0.3763	0.3763
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0008	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.2221	1
Echinococcus multilocularis	TNFR CD27 30 40 95 cysteine rich region	0.0458	1	1
Mycobacterium leprae	Possible secreted protease	0.0008	0	0.5
Brugia malayi	proprotein convertase 2	0.0111	0.2302	0.3545
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0034	0.0592	0.2667
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.2221	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Toxoplasma gondii	subtilisin SUB9	0.0008	0	0.5
Plasmodium falciparum	subtilisin-like protease 1	0.0008	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Plasmodium vivax	subtilisin-like serine protease, putative	0.0008	0	0.5
Brugia malayi	Death domain containing protein	0.03	0.6494	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0108	0.2221	0.2221
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0686	0.0686
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0009	0.0025	1
Toxoplasma gondii	subtilisin SUB11	0.0008	0	0.5
Echinococcus multilocularis	Furin 1	0.0042	0.076	0.076
Schistosoma mansoni	hypothetical protein	0.0034	0.0592	0.0592
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0008	0	0.5
Brugia malayi	celfurPC protein	0.0143	0.3003	0.4623
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Echinococcus multilocularis	neuroendocrine convertase 2	0.0111	0.2302	0.2302
Loa Loa (eye worm)	hypothetical protein	0.03	0.6494	1
Plasmodium vivax	subtilisin-like protease 1	0.0008	0	0.5
Plasmodium falciparum	subtilisin-like protease 3	0.0008	0	0.5
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0008	0	0.5
Toxoplasma gondii	subtilisin SUB5	0.0008	0	0.5
Toxoplasma gondii	subtilisin SUB12	0.0008	0	0.5
Brugia malayi	endoprotease bli-4 precursor	0.0177	0.3763	0.5794
Toxoplasma gondii	subtilisin SUB2	0.0008	0	0.5
Brugia malayi	Uncoordinated protein 44	0.03	0.6494	1
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Brugia malayi	neuroendocrine convertase 1 precursor	0.0111	0.2302	0.3545
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0009	0.0025	1
Toxoplasma gondii	subtilisin SUB4	0.0008	0	0.5
Giardia lamblia	High cysteine membrane protein Group 2	0.0066	0.1293	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0686	0.1056
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Trichomonas vaginalis	hypothetical protein	0.0034	0.0592	0.2667
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0034	0.0592	0.2667
Echinococcus granulosus	death domain containing protein	0.03	0.6494	0.6494
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0008	0	0.5
Schistosoma mansoni	netrin receptor unc5	0.03	0.6494	0.6494
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.03	0.6494	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0177	0.3763	0.3763
Echinococcus granulosus	Furin 1	0.0042	0.076	0.076
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.03	0.6494	0.6494
Onchocerca volvulus		0.0038	0.0686	0.1056
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0034	0.0592	0.2667
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0008	0	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.0077	0.1542	0.1542
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0108	0.2221	0.2221
Echinococcus granulosus	tumor necrosis factor receptor superfamily	0.0458	1	1
Onchocerca volvulus		0.0035	0.0616	0.0948
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.03	0.6494	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0008	0	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.076	0.3423
Echinococcus multilocularis	netrin receptor unc 5	0.03	0.6494	0.6494
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667
Echinococcus granulosus	netrin receptor unc 5	0.03	0.6494	0.6494
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0592	0.2667

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.5 nM	Inhibitory activity of the compound against furin	ChEMBL.	7562936
Ki (binding)	= 7.5 nM	Inhibitory activity of the compound against furin	ChEMBL.	7562936
Relative Ki (binding)	= 2.2	Inhibitory activity of the compound against furin	ChEMBL.	7562936
Relative Ki (binding)	= 2.2	Inhibitory activity of the compound against furin	ChEMBL.	7562936

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: CHEMBL132104

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 225156