TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 267.347 | Formula: C12H17N3O2S
H donors: 3 H acceptors: 2 LogP: 1.96 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)Nc1sc2c(c1C(=O)N)CCCC2
InChi: 1S/C12H17N3O2S/c1-2-14-12(17)15-11-9(10(13)16)7-5-3-4-6-8(7)18-11/h2-6H2,1H3,(H2,13,16)(H2,14,15,17)
InChiKey: JGNVDNCUJHOBOU-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
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0554	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0871	0.0623
Echinococcus multilocularis	transient receptor potential ion channel A	0.0093	0.5439	0.5304
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1149	0.092
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0871	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.2796	0.2582
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.2796	0.2582
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0871	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.1516	0.1423
Schistosoma mansoni	transient receptor potential channel	0.0064	0.2796	0.2717
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1149	0.1052
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0871	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0289	0.0289
Schistosoma mansoni	transient receptor potential channel	0.0097	0.5728	0.5681
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.9637	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0554	0.5
Echinococcus granulosus	transient receptor potential gamma protein	0.0097	0.5728	0.5818
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2507	0.2507
Echinococcus granulosus	transient receptor potential ion channel A	0.0093	0.5439	0.551
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0108	0.0108
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.1149	0.1149
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0871	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1149	0.0886
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.1149	0.0886
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1149	0.1052
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.1516	0.1516
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0554	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.2796	0.2682
Loa Loa (eye worm)	hypothetical protein	0.005	0.1516	0.1516
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0871	0.5
Schistosoma mansoni	transient receptor potential channel 4	0.0097	0.5728	0.5681
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0289	0.0182
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.2796	0.2682
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.1516	0.1423
Echinococcus multilocularis	transient receptor potential gamma protein	0.0097	0.5728	0.5601
Schistosoma mansoni	transient receptor potential channel	0.0064	0.2796	0.2717
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.1149	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0097	0.5728	0.5728
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.1149	0.1052
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.1149	0.092

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0.1 %	Antagonist activity at human recombinant GluR5 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay relative to control	ChEMBL.	19819046
Inhibition (functional)	= 12 %	Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay relative to control	ChEMBL.	19819046

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: CHEMBL583103

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 1078234