TDR Targets

Basic information

Technical information

TDR Targets ID: 1789677
Name: 3-(4-nitrophenyl)-1-(2-pyridin-2-ylethyl)thio urea
MW: 302.352 | Formula: C14H14N4O2S
H donors: 2 H acceptors: 3 LogP: 2.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: S=C(Nc1ccc(cc1)[N+](=O)[O-])NCCc1ccccn1
InChi: 1S/C14H14N4O2S/c19-18(20)13-6-4-12(5-7-13)17-14(21)16-10-8-11-3-1-2-9-15-11/h1-7,9H,8,10H2,(H2,16,17,21)
InChiKey: NRQBOMBGBRVCJF-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

3-(4-nitrophenyl)-1-[2-(2-pyridyl)ethyl]thiourea
STK132888
ZINC04677217

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	phosphoglycerate mutase	0.0018	0.0126	0.0095
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.1068	1	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.0456	0.4242	0.4169
Mycobacterium leprae	conserved hypothetical protein	0.0018	0.0126	0.5
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0018	0.0126	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1068	1	1
Schistosoma mansoni	6-phosphofructokinase	0.1068	1	1
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.0631	0.5884	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0018	0.0126	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0018	0.0126	0.0126
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0018	0.0126	0.5
Giardia lamblia	Hypothetical protein	0.0631	0.5884	0.5
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0018	0.0126	0.5
Treponema pallidum	phosphoglyceromutase	0.0018	0.0126	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0126	0.0077
Echinococcus multilocularis	dnaJ subfamily B	0.0456	0.4245	0.4226
Mycobacterium tuberculosis	Conserved protein	0.0018	0.0126	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0018	0.0126	0.0095
Trichomonas vaginalis	conserved hypothetical protein	0.0018	0.0126	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0018	0.0126	1
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0018	0.0126	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0018	0.0126	0.0095
Plasmodium falciparum	phosphoglucomutase-2	0.0018	0.0126	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0126	0.0077
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1068	1	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0018	0.0126	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0018	0.0126	0.5
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0018	0.0126	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.105	0.983	0.9828
Echinococcus multilocularis	phosphoglycerate mutase	0.0018	0.0126	0.0095
Echinococcus multilocularis	cpg binding protein	0.0034	0.0275	0.0244
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	0.4242	0.4169
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0018	0.0126	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0018	0.0126	0.0126
Echinococcus granulosus	phosphoglycerate mutase	0.0018	0.0126	0.0095
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.105	0.983	0.9828
Schistosoma mansoni	cpg binding protein	0.0034	0.0275	0.0275
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0631	0.5884	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1068	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0018	0.0126	0.0095
Loa Loa (eye worm)	hypothetical protein	0.1068	1	1
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0258	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0018	0.0126	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0032	0.0032
Trichomonas vaginalis	conserved hypothetical protein	0.0018	0.0126	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0018	0.0126	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0018	0.0126	1
Mycobacterium leprae	probable isochorismate synthase EntC	0.0018	0.0126	0.5
Schistosoma mansoni	hypothetical protein	0.0456	0.4245	0.4245
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0018	0.0126	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0126	0.0077
Echinococcus granulosus	phosphoglycerate mutase	0.0018	0.0126	0.0095
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	0.4242	0.4169
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0258	0.0209
Loa Loa (eye worm)	hypothetical protein	0.105	0.983	0.983
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.0527	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0018	0.0126	0.0095
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.005	0.0018
Plasmodium vivax	phosphoglucomutase-2, putative	0.0018	0.0126	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Echinococcus granulosus	dnaJ subfamily B	0.0456	0.4245	0.4226
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0018	0.0126	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.105	0.983	0.9828
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.105	0.983	0.9828
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0018	0.0126	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0126	0.0077
Plasmodium vivax	phosphoglycerate mutase, putative	0.0018	0.0126	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Brugia malayi	UBASH3A protein homolog	0.0018	0.0126	0.3711
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.0456	0.4242	0.4169
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0068	0.0595	0.0595
Schistosoma mansoni	cpg binding protein	0.0034	0.0275	0.0275
Schistosoma mansoni	hypothetical protein	0.0018	0.0126	0.0126
Mycobacterium ulcerans	hypothetical protein	0.0631	0.5884	1
Echinococcus granulosus	phosphoglycerate mutase	0.0018	0.0126	0.0095
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0018	0.0126	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0018	0.0126	0.0095
Loa Loa (eye worm)	phosphoglycerate mutase	0.0018	0.0126	0.0077
Echinococcus granulosus	cpg binding protein	0.0034	0.0275	0.0244
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.005	0.0018
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0018	0.0126	0.0095
Giardia lamblia	Hypothetical protein	0.0631	0.5884	0.5
Onchocerca volvulus		0.0032	0.0258	0.0133
Onchocerca volvulus		0.1068	1	1
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0018	0.0126	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0018	0.0126	1
Mycobacterium tuberculosis	Conserved protein	0.0018	0.0126	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0018	0.0126	0.0095
Echinococcus multilocularis	phosphoglycerate mutase	0.0018	0.0126	0.0095
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0018	0.0126	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0018	0.0126	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0613	0.5715	0.5693
Schistosoma mansoni	cpg binding protein	0.0032	0.0258	0.0258
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1068	1	1
Brugia malayi	phosphoglycerate mutase family protein	0.0018	0.0126	0.3711
Brugia malayi	phosphoglycerate mutase family protein	0.0018	0.0126	0.3711
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0018	0.0126	0.0095
Mycobacterium leprae	conserved hypothetical protein	0.0018	0.0126	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 78.72 uM	Cytotoxicity against Homo sapiens (human) MOLT3 cells assessed as inhibition of cell growth after 3 days by crystal violet staining	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: CHEMBL2299365

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1789677