TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 237.321 | Formula: C11H15N3OS
H donors: 2 H acceptors: 0 LogP: 1.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C/C(=N\NC(=S)N)/C
InChi: 1S/C11H15N3OS/c1-8(13-14-11(12)16)7-9-3-5-10(15-2)6-4-9/h3-6H,7H2,1-2H3,(H3,12,14,16)/b13-8-
InChiKey: DFAFQDRMJFXEKJ-JYRVWZFOSA-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
Agaricus bisporus	Tyrosinase	Starlite/ChEMBL	References

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
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0402	0.9179	1
Plasmodium vivax	aspartyl proteinase, putative	0.0064	0.0513	0.0451
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0434	1	1
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0137	0.2387	0.2189
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0111	0.1722	0.1506
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0077	0.0854	0.0394
Schistosoma mansoni	cathepsin D (A01 family)	0.0156	0.2869	0.2869
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0087	0.1108	0.105
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0064	0.0513	0.0266
Onchocerca volvulus		0.0111	0.1722	0.5
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0111	0.1722	0.1506
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0087	0.1108	0.105
Brugia malayi	ShTK domain containing protein	0.0111	0.1722	0.1506
Plasmodium falciparum	plasmepsin I	0.0064	0.0513	0.0451
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0137	0.2387	0.2189
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1722	0.1506
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0402	0.9179	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0111	0.1722	0.1506
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0434	1	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0137	0.2387	0.2387
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0402	0.9179	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.1438
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0402	0.9179	1
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0434	1	1
Loa Loa (eye worm)	ShTK domain-containing protein	0.0111	0.1722	0.1506
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0087	0.1108	0.0877
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0434	1	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0434	1	1
Loa Loa (eye worm)	tyrosinase 1	0.0111	0.1722	0.1506
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0087	0.1108	0.1144
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0434	1	1
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0137	0.2387	0.2189
Brugia malayi	ribonucleotide reductase 2	0.0137	0.2387	0.2189
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0513	0.0266
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0434	1	1
Onchocerca volvulus		0.0111	0.1722	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0077	0.0854	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0087	0.1108	0.105
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0087	0.1108	0.0877
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0064	0.0513	0.0513
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.1676
Brugia malayi	flavodoxin family protein	0.0087	0.1108	0.0877
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.2337
Schistosoma mansoni	tyrosinase precursor	0.0111	0.1722	0.1722
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0054	0.0254	0.0254
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0137	0.2387	0.2337
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0434	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0064	0.0513	0.0266
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0111	0.1722	0.1506
Brugia malayi	FAD binding domain containing protein	0.0087	0.1108	0.0877
Loa Loa (eye worm)	ShTK domain-containing protein	0.0111	0.1722	0.1506
Plasmodium falciparum	nitric oxide synthase, putative	0.0087	0.1108	0.105
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.2337
Plasmodium falciparum	plasmepsin II	0.0064	0.0513	0.0451
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0087	0.1108	0.0877
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.1676
Plasmodium falciparum	plasmepsin IV	0.0064	0.0513	0.0451
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0434	1	1
Plasmodium vivax	plasmepsin IV, putative	0.0064	0.0513	0.0451
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0137	0.2387	0.2337
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0402	0.9179	1
Schistosoma mansoni	cytochrome P450 reductase	0.0087	0.1108	0.1108
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0137	0.2387	0.2337
Plasmodium vivax	flavodoxin domain containing protein	0.0077	0.0854	0.0794
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0087	0.1108	0.0877
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0087	0.1108	0.105
Onchocerca volvulus		0.0111	0.1722	0.5
Trichomonas vaginalis	sulfite reductase, putative	0.0087	0.1108	0.0687
Leishmania major	p450 reductase, putative	0.0087	0.1108	0.0278
Schistosoma mansoni	memapsin-2 (A01 family)	0.0428	0.9839	0.9839
Plasmodium falciparum	plasmepsin VI	0.0064	0.0513	0.0451
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0434	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0087	0.1108	0.0877
Schistosoma mansoni	tyrosinase precursor	0.0111	0.1722	0.1722
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0064	0.0513	0.0266
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0123	0.2036	0.1043
Onchocerca volvulus		0.0111	0.1722	0.5
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0145	0.2579	0.0283
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.1438
Giardia lamblia	Hypothetical protein	0.0077	0.0854	0.5
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0137	0.2387	0.1976
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1108	0.0877
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0434	1	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0137	0.2387	0.2337
Brugia malayi	Common central domain of tyrosinase family protein	0.0111	0.1722	0.1506
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0137	0.2387	0.2189
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0087	0.1108	0.0278
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0434	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0156	0.2869	0.2869
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1722	0.1506
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0087	0.1108	0.105

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.42 uM	Inhibition of mushroom tyrosinase	ChEMBL.	18326070
IC50 (binding)	= 0.42 uM	Inhibition of mushroom tyrosinase	ChEMBL.	18326070
IC50 (binding)	= 0.42 uM	Inhibition of mushroom tyrosinase	ChEMBL.	18524420

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: CHEMBL401926

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 516670