TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.416 | Formula: C17H18N4OS
H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CNc1ccc(cc1C)c1cn2c(n1)ccc(c2)SCC(=O)N
InChi: 1S/C17H18N4OS/c1-11-7-12(3-5-14(11)19-2)15-9-21-8-13(23-10-16(18)22)4-6-17(21)20-15/h3-9,19H,10H2,1-2H3,(H2,18,22)
InChiKey: KAVUPBBVQNSGNM-UHFFFAOYSA-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

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
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0449	0.4736
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0449	0.3928
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Onchocerca volvulus		0.0041	0.0278	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0041	0.0278	0.1183
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0278	0.054
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0079	0.0947	0.7746
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0079	0.0947	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.009	0.1142	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0.0278	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0694	0.5433
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0315	0.5138	0.4999
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0	0.5
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0041	0.0278	1
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.009	0.1142	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0315	0.5138	1
Brugia malayi	TAR-binding protein	0.0065	0.0694	0.733
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0315	0.5138	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0449	0.4736
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.0268	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.009	0.1142	1
Brugia malayi	RNA binding protein	0.0065	0.0694	0.733
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0041	0.0278	0.054
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0162	0.1414
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.0268	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0449	0.3928
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0041	0.0278	0.1183
Schistosoma mansoni	amine oxidase	0.0041	0.0278	0.1183
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0547	0.9263	1
Leishmania major	UDP-galactopyranose mutase	0.0041	0.0278	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0315	0.5138	0.4999
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0694	0.5433
Brugia malayi	SWIRM domain containing protein	0.0041	0.0278	0.293
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0315	0.5138	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0315	0.5138	0.4999
Toxoplasma gondii	histone lysine-specific demethylase	0.0041	0.0278	0.243
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Schistosoma mansoni	amine oxidase	0.0041	0.0278	0.1183
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.009	0.1142	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0694	0.6079
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.009	0.1142	1
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.0268	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0315	0.5138	0.5409
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.0268	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0694	0.5433
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0079	0.0947	0.8294
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0041	0.0278	0.243
Entamoeba histolytica	fatty acid elongase, putative	0.0041	0.0268	0.5
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0041	0.0278	0.054
Brugia malayi	hypothetical protein	0.0041	0.0278	0.293
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0162	0.1705
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0278	0.054
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0589	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0694	0.5433
Plasmodium falciparum	protoporphyrinogen oxidase	0.0041	0.0278	0.054
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0694	0.482
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0694	0.6079
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.009	0.1142	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0694	0.5433
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0278	0.243
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0694	0.733
Loa Loa (eye worm)	hypothetical protein	0.009	0.1142	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0041	0.0278	0.054
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.009	0.1142	1
Brugia malayi	amine oxidase, flavin-containing family protein	0.0041	0.0278	0.293
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0041	0.0278	0.054
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0079	0.0947	0.7746
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0694	0.6079
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0041	0.0278	0.5
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0694	0.482
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0315	0.5138	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 1000 nM	Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain	ChEMBL.	17722900

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

No external resources registered for this compound

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 432736