TDR Targets

Basic information

Technical information

TDR Targets ID: 1432504
Name: 3-(4-chlorophenyl)-1-methyl-1-(2-pyridin-2-yl ethyl)urea
MW: 289.76 | Formula: C15H16ClN3O
H donors: 1 H acceptors: 2 LogP: 2.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NC(=O)N(CCc1ccccn1)C
InChi: 1S/C15H16ClN3O/c1-19(11-9-13-4-2-3-10-17-13)15(20)18-14-7-5-12(16)6-8-14/h2-8,10H,9,11H2,1H3,(H,18,20)
InChiKey: MHIOAEPGOGUZPB-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-chlorophenyl)-1-methyl-1-[2-(2-pyridyl)ethyl]urea
Oprea1_583016
MLS000564973
SMR000152232

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Schistosoma mansoni	phosphoglycerate mutase	0.0051	0.0081	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0081	0.0081
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Giardia lamblia	Hypothetical protein	0.1784	0.5865	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Plasmodium vivax	phosphoglucomutase-2, putative	0.0051	0.0081	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.129	0.4216	0.4169
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0051	0.0081	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0051	0.0081	0.0025
Loa Loa (eye worm)	hypothetical protein	0.3024	1	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Loa Loa (eye worm)	phosphoglycerate mutase	0.0051	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0081	0.0081
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0051	0.0081	0.0025
Mycobacterium leprae	probable isochorismate synthase EntC	0.0051	0.0081	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0051	0.0081	0.5
Plasmodium vivax	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Loa Loa (eye worm)	hypothetical protein	0.1733	0.5695	0.5695
Echinococcus granulosus	phosphoglycerate mutase	0.0051	0.0081	0.0025
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0051	0.0081	0.0025
Schistosoma mansoni	6-phosphofructokinase	0.3024	1	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0051	0.0081	0.5
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0051	0.0081	0.5
Giardia lamblia	Hypothetical protein	0.1784	0.5865	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0081	0.0081
Loa Loa (eye worm)	hypothetical protein	0.2973	0.983	0.983
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0051	0.0081	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.129	0.4216	0.4169
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0081	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0051	0.0081	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0051	0.0081	0.0044
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2973	0.983	0.9828
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0051	0.0081	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2973	0.983	0.9828
Schistosoma mansoni	phosphoglycerate mutase	0.0051	0.0081	0.0025
Mycobacterium tuberculosis	Probable oxidoreductase	0.0918	0.2975	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3024	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Toxoplasma gondii	phosphoglycerate mutase	0.0051	0.0081	0.5
Mycobacterium ulcerans	hypothetical protein	0.1784	0.5865	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3024	1	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Brugia malayi	hypothetical protein	0.0043	0.0056	0.6888
Echinococcus granulosus	phosphoglycerate mutase	0.0051	0.0081	0.0025
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2973	0.983	0.9828
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.129	0.4216	0.4169
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.2973	0.983	0.9828
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0081	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0051	0.0081	0.0025
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0051	0.0081	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.129	0.4216	0.4169
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Echinococcus granulosus	phosphoglycerate mutase	0.0051	0.0081	0.0025
Brugia malayi	phosphoglycerate mutase family protein	0.0051	0.0081	1
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0051	0.0081	0.0044
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1784	0.5865	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Brugia malayi	phosphoglycerate mutase family protein	0.0051	0.0081	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3024	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0051	0.0081	0.5
Onchocerca volvulus		0.3024	1	1
Treponema pallidum	phosphoglyceromutase	0.0051	0.0081	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0081	0.0025
Mycobacterium ulcerans	short chain dehydrogenase	0.0918	0.2975	0.5003
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3024	1	1
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0051	0.0081	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0051	0.0081	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0051	0.0081	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3024	1	1
Brugia malayi	UBASH3A protein homolog	0.0051	0.0081	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0051	0.0081	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0081	0.0081
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0051	0.0081	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0051	0.0081	0.0025
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0051	0.0081	0.0025
Mycobacterium leprae	conserved hypothetical protein	0.0051	0.0081	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0051	0.0081	0.0025
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1784	0.5865	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0051	0.0081	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0051	0.0081	0.0044

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.2944 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.8048 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1575159

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1432504