TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.421 | Formula: C16H20N4OS
H donors: 2 H acceptors: 2 LogP: 3.5 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: S=C(NC(=O)c1cnn(c1)C)Nc1ccc(cc1)C(C)(C)C
InChi: 1S/C16H20N4OS/c1-16(2,3)12-5-7-13(8-6-12)18-15(22)19-14(21)11-9-17-20(4)10-11/h5-10H,1-4H3,(H2,18,19,21,22)
InChiKey: QXIJLSKOKSNKHM-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	hypothetical protein	0.0169	0.0113	0.5
Toxoplasma gondii	kringle domain-containing protein	0.0169	0.0113	0.5
Brugia malayi	LBP/BPI	0.0381	0.1158	0.3149
Entamoeba histolytica	hypothetical protein, conserved	0.0169	0.0113	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0511	0.1802	0.49
Brugia malayi	hypothetical protein	0.0511	0.1802	0.49
Brugia malayi	GCC2 and GCC3 family protein	0.0169	0.0113	0.0308
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0892	0.3677	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0892	0.3677	1
Loa Loa (eye worm)	hypothetical protein	0.0511	0.1802	0.1802
Giardia lamblia	Hypothetical protein	0.0169	0.0113	0.5
Schistosoma mansoni	hypothetical protein	0.0169	0.0113	0.0146
Onchocerca volvulus		0.0511	0.1802	0.2237
Toxoplasma gondii	GCC2 and GCC3 domain-containing protein	0.0169	0.0113	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0381	0.1158	0.5
Brugia malayi	GCC2 and GCC3 family protein	0.0169	0.0113	0.0308
Plasmodium falciparum	conserved protein, unknown function	0.0169	0.0113	0.5
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0169	0.0113	0.5
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0892	0.3677	1
Loa Loa (eye worm)	hypothetical protein	0.0902	0.3725	0.3725
Plasmodium falciparum	cysteine repeat modular protein 4	0.0169	0.0113	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0511	0.1802	0.49
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0511	0.1802	0.1802
Loa Loa (eye worm)	hypothetical protein	0.0511	0.1802	0.1802
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1158	0.1158
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0387	0.119	0.119
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0113	0.0113
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.0113	0.5
Echinococcus multilocularis	ephrin type A receptor 4 A	0.1887	0.8583	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0387	0.119	0.1535
Toxoplasma gondii	hypothetical protein	0.0169	0.0113	0.5
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1158	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0892	0.3677	0.3677
Onchocerca volvulus		0.0892	0.3677	0.4721
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1158	0.1158
Loa Loa (eye worm)	hypothetical protein	0.0511	0.1802	0.1802
Plasmodium falciparum	cysteine repeat modular protein 1	0.0169	0.0113	0.5
Plasmodium vivax	cysteine repeat modular protein 2, putative	0.0169	0.0113	0.5
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0892	0.3677	0.3677
Brugia malayi	hypothetical protein	0.0511	0.1802	0.49
Onchocerca volvulus		0.0892	0.3677	0.4721
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0113	0.0113
Brugia malayi	hypothetical protein	0.0381	0.1158	0.3149
Entamoeba histolytica	protein kinase, putative	0.0169	0.0113	0.5
Brugia malayi	ephrin receptor 1 precursor	0.0853	0.3486	0.9481
Entamoeba histolytica	cysteine-rich surface protein, putative	0.0169	0.0113	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.0113	0.5
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0113	0.0113
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0511	0.1802	0.49
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0113	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0511	0.1802	0.1802
Onchocerca volvulus		0.0892	0.3677	0.4721
Echinococcus multilocularis	endonuclease reverse transcriptase	0.0169	0.0113	0.0132
Onchocerca volvulus		0.0892	0.3677	0.4721
Loa Loa (eye worm)	hypothetical protein	0.0511	0.1802	0.1802
Onchocerca volvulus		0.0892	0.3677	0.4721
Brugia malayi	GCC2 and GCC3 family protein	0.0169	0.0113	0.0308
Onchocerca volvulus		0.0892	0.3677	0.4721
Onchocerca volvulus		0.0892	0.3677	0.4721
Entamoeba histolytica	hypothetical protein	0.0169	0.0113	0.5
Brugia malayi	GCC2 and GCC3 family protein	0.0169	0.0113	0.0308
Loa Loa (eye worm)	hypothetical protein	0.1701	0.7663	0.7663
Onchocerca volvulus		0.0892	0.3677	0.4721
Plasmodium vivax	cysteine repeat modular protein 3, putative	0.0169	0.0113	0.5
Echinococcus granulosus	ephrin type A receptor 4 A	0.1887	0.8583	1
Onchocerca volvulus		0.0381	0.1158	0.1384
Echinococcus granulosus	endonuclease reverse transcriptase	0.0169	0.0113	0.0132
Schistosoma mansoni	ephrin receptor	0.1719	0.7753	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0387	0.119	0.3237
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0511	0.1802	0.1802
Onchocerca volvulus		0.0511	0.1802	0.2237
Plasmodium falciparum	cysteine repeat modular protein 2	0.0169	0.0113	0.5
Giardia lamblia	CEGP1 protein	0.0169	0.0113	0.5
Plasmodium falciparum	cysteine repeat modular protein 3	0.0169	0.0113	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0387	0.119	0.1387
Onchocerca volvulus		0.1701	0.7663	1
Loa Loa (eye worm)	hypothetical protein	0.0381	0.1158	0.1158
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0387	0.119	0.1387

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 1000 ug ml-1	Antimicrobial activity against Escherichia coli 637/2007 by microdilution method	ChEMBL.	No reference

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: CHEMBL2236512

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1798577