TDR Targets

Basic information

Technical information

TDR Targets ID: 1872110
Name: [1-(2,2,7-trimethyl-4,9-dioxo-3,8-dioxaspiro[ 4.4]nonan-7-yl)ethylideneamino]thiourea
MW: 313.373 | Formula: C13H19N3O4S
H donors: 2 H acceptors: 2 LogP: 0.67 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=N\NC(=S)N)/C1(C)OC(=O)C2(C1)CC(OC2=O)(C)C
InChi: 1S/C13H19N3O4S/c1-7(15-16-10(14)21)12(4)6-13(9(18)20-12)5-11(2,3)19-8(13)17/h5-6H2,1-4H3,(H3,14,16,21)/b15-7+
InChiKey: YQINBAFGCQXUBM-VIZOYTHASA-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

[1-(4,9-diketo-2,2,7-trimethyl-3,8-dioxaspiro[4.4]nonan-7-yl)ethylideneamino]thiourea
MLS000779737
SMR000419920
STOCK2S-48287

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	aminopeptidase N	0.0137	1	1
Onchocerca volvulus		0.0027	0.1033	0.1033
Brugia malayi	Peptidase family M1 containing protein	0.004	0.2129	0.2129
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.031	0.1273
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus multilocularis	cysteine protease	0.0027	0.1033	0.1033
Loa Loa (eye worm)	aminopeptidase N	0.004	0.2129	0.2407
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.004	0.2129	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0027	0.1033	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Toxoplasma gondii	cathepsin CPL	0.0027	0.1033	1
Onchocerca volvulus		0.0027	0.1033	0.1033
Echinococcus multilocularis	cysteine protease	0.0027	0.1033	0.1033
Onchocerca volvulus		0.0027	0.1033	0.1033
Loa Loa (eye worm)	hypothetical protein	0.0097	0.6717	0.7593
Brugia malayi	Papain family cysteine protease containing protein	0.0027	0.1033	0.1033
Brugia malayi	Cathepsin L-like precursor	0.0018	0.031	0.031
Echinococcus granulosus	cathepsin l1	0.0018	0.031	0.031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Trypanosoma brucei	Aminopeptidase M1, putative	0.004	0.2129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Loa Loa (eye worm)	cysteine protease	0.0027	0.1033	0.1168
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0026	0.0975	0.4005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0027	0.1033	0.1033
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0027	0.1033	0.1033
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.004	0.2129	1
Echinococcus granulosus	cathepsin l1	0.0027	0.1033	0.1033
Trypanosoma cruzi	cruzipain precursor, putative	0.0027	0.1033	0.4852
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Onchocerca volvulus		0.0027	0.1033	0.1033
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trypanosoma cruzi	cysteine peptidase, putative	0.0027	0.1033	0.4852
Trypanosoma brucei	Aminopeptidase M1, putative	0.004	0.2129	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus granulosus	aminopeptidase N	0.0137	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0027	0.1033	0.4852
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0111	0.7871	0.8898
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0027	0.1033	0.1033
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.031	0.1455
Entamoeba histolytica	cysteine protease, putative	0.0027	0.1033	0.3975
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Onchocerca volvulus	Cathepsin F homolog	0.0027	0.1033	0.1033
Loa Loa (eye worm)	hypothetical protein	0.0123	0.8846	1
Onchocerca volvulus		0.0137	1	1
Trypanosoma cruzi	aminopeptidase, putative	0.004	0.2129	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0027	0.1033	0.1033
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Entamoeba histolytica	cysteine proteinase, putative	0.0027	0.1033	0.3975
Entamoeba histolytica	aminopeptidase, putative	0.004	0.2129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.004	0.2129	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0018	0.031	0.035
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.004	0.2129	0.8749
Brugia malayi	hypothetical protein	0.004	0.2129	0.2129
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0026	0.0975	0.0975
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.031	0.1455
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0027	0.1033	1
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.004	0.2129	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0027	0.1033	0.4852
Echinococcus multilocularis	cathepsin L cysteine protease	0.0027	0.1033	0.1033
Schistosoma mansoni	cathepsin F (C01 family)	0.0027	0.1033	0.4245
Entamoeba histolytica	cysteine proteinase, putative	0.0027	0.1033	0.3975
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.004	0.2129	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0026	0.0975	0.4578
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0975	0.1102
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0027	0.1033	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.004	0.2129	0.2129
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0027	0.1033	1
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Onchocerca volvulus	Cathepsin L homolog	0.0027	0.1033	0.1033
Plasmodium vivax	vivapain-2	0.0027	0.1033	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Onchocerca volvulus		0.004	0.2129	0.2129
Trypanosoma cruzi	Aminopeptidase M1, putative	0.004	0.2129	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Echinococcus multilocularis	cathepsin L cysteine protease	0.0027	0.1033	0.1033
Onchocerca volvulus		0.0027	0.1033	0.1033
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0018	0.031	0.1455
Plasmodium vivax	vivapain-2	0.0027	0.1033	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0975	0.1102
Onchocerca volvulus		0.0018	0.031	0.031
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0027	0.1033	0.1168
Loa Loa (eye worm)	hypothetical protein	0.0018	0.031	0.035
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Onchocerca volvulus		0.0027	0.1033	0.1033
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Brugia malayi	cathepsin L-like precursor	0.0018	0.031	0.031
Schistosoma mansoni	cathepsin F (C01 family)	0.0027	0.1033	0.4245
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0027	0.1033	0.4852
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.004	0.2129	0.2129
Brugia malayi	Cathepsin L-like precursor	0.0027	0.1033	0.1033
Onchocerca volvulus		0.0027	0.1033	0.1033
Loa Loa (eye worm)	fibroinase	0.0027	0.1033	0.1168
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Loa Loa (eye worm)	hypothetical protein	0.0018	0.031	0.035
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.004	0.2129	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1033	0.1168
Onchocerca volvulus	Cathepsin L homolog	0.0027	0.1033	0.1033
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0044	0.2434	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Mycobacterium ulcerans	aminopeptidase N PepN	0.004	0.2129	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.031	0.031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0027	0.1033	0.4852
Leishmania major	cysteine peptidase A (CPA)	0.0027	0.1033	0.4852
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0027	0.1033	0.4852
Leishmania major	cathepsin L-like protease	0.0027	0.1033	0.4852
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0027	0.1033	0.4852
Loa Loa (eye worm)	ctsf protein	0.0027	0.1033	0.1168
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0018	0.031	0.031

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.1689 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	20.7865 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL3189929

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1872110