TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.499 | Formula: C18H23N9O2S
H donors: 5 H acceptors: 2 LogP: 0.42 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=N\NC(=N)N)/c1cc(cc(c1)/C(=N/NC(=N)N)/C)NS(=O)(=O)c1ccccc1
InChi: 1S/C18H23N9O2S/c1-11(23-25-17(19)20)13-8-14(12(2)24-26-18(21)22)10-15(9-13)27-30(28,29)16-6-4-3-5-7-16/h3-10,27H,1-2H3,(H4,19,20,25)(H4,21,22,26)/b23-11+,24-12+
InChiKey: BHYNYZPTCPONLZ-ASIDMNOUSA-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
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
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
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
Schistosoma japonicum	Endoprotease bli-4 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
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
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	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	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
Brugia malayi	endoprotease bli-4 precursor	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
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2465	0.2043
Echinococcus multilocularis		0.0143	0.7602	1
Echinococcus granulosus	tubulin subunit beta	0.0051	0.1195	0.0702
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.1195	0.094
Echinococcus granulosus	tubulin beta 4A class IVa	0.0051	0.1195	0.0702
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.5137	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0177	1	1
Echinococcus multilocularis	beta tubulin	0.0051	0.1195	0.094
Trypanosoma brucei	beta tubulin	0.0051	0.1195	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0051	0.1195	0.0702
Giardia lamblia	Beta tubulin	0.0051	0.1195	0.5408
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.1195	0.094
Trypanosoma cruzi	beta tubulin, putative	0.0051	0.1195	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0051	0.1195	0.0702
Trichomonas vaginalis	tubulin alpha chain, putative	0.0051	0.1195	0.2326
Loa Loa (eye worm)	tubulin beta chain	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0108	0.5137	0.4865
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.1195	0.094
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Trypanosoma brucei	beta tubulin	0.0051	0.1195	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.1195	0.2326
Loa Loa (eye worm)	tubulin beta-2A chain	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.1195	0.0702
Echinococcus multilocularis	neuroendocrine convertase 2	0.0111	0.5393	0.6877
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Giardia lamblia	High cysteine membrane protein Group 2	0.0066	0.2209	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0042	0.053	0.053
Toxoplasma gondii	beta-1 tubulin, putative	0.0051	0.1195	0.5
Echinococcus multilocularis	tubulin subunit beta	0.0051	0.1195	0.094
Echinococcus granulosus	beta tubulin	0.0051	0.1195	0.0702
Trypanosoma brucei	beta tubulin	0.0051	0.1195	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.1195	0.2326
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Loa Loa (eye worm)	beta-tubulin	0.0051	0.1195	0.0702
Entamoeba histolytica	tubulin family protein	0.0051	0.1195	0.5
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Brugia malayi	celfurPC protein	0.0143	0.7602	0.7276
Loa Loa (eye worm)	endoprotease bli-4	0.0177	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.1195	0.2326
Trypanosoma brucei	beta tubulin	0.0051	0.1195	0.5
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Echinococcus granulosus	furin	0.0177	1	1
Echinococcus multilocularis	beta tubulin	0.0051	0.1195	0.094
Plasmodium falciparum	tubulin beta chain	0.0051	0.1195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0177	1	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0051	0.1195	0.094
Echinococcus granulosus	beta tubulin	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Brugia malayi	proprotein convertase 2	0.0111	0.5393	0.4768
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.1195	0.094
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0108	0.5137	0.6515
Schistosoma mansoni	tubulin subunit beta	0.0051	0.1195	0.1195
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0108	0.5137	1
Toxoplasma gondii	beta tubulin	0.0051	0.1195	0.5
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.1195	0.094
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0042	0.053	0.1032
Entamoeba histolytica	tubulin family protein	0.0051	0.1195	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0051	0.1195	0.0702
Plasmodium vivax	tubulin beta chain, putative	0.0051	0.1195	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0051	0.1195	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0111	0.5393	0.5135
Echinococcus multilocularis	tubulin beta 1 chain	0.0051	0.1195	0.094
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.1195	0.2326
Schistosoma mansoni	furin-1 (S08 family)	0.0077	0.2995	0.2995
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Giardia lamblia	Beta tubulin	0.0051	0.1195	0.5408
Trichomonas vaginalis	tubulin, putative	0.0051	0.1195	0.2326
Giardia lamblia	Beta tubulin	0.0051	0.1195	0.5408
Loa Loa (eye worm)	BEN-1 protein	0.0051	0.1195	0.0702
Leishmania major	beta tubulin	0.0051	0.1195	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.1195	0.0702
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.1195	0.0702
Loa Loa (eye worm)	tubulin beta-4 chain	0.0051	0.1195	0.0702
Brugia malayi	neuroendocrine convertase 1 precursor	0.0111	0.5393	0.4768

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.55 uM	Inhibition of human recombinant furin by fluorescence plate reader analysis	ChEMBL.	21168329
Ki (binding)	= 32 uM	Inhibition of thrombin	ChEMBL.	21168329
Ki (binding)	= 80 uM	Inhibition of factor 10a	ChEMBL.	21168329
Ki (binding)	= 400 uM	Inhibition of plasmin	ChEMBL.	21168329

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: CHEMBL1644912

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 1464806