TDR Targets

Basic information

Technical information

TDR Targets ID: 1281428
Name: 1-propyl-3-[4-(trifluoromethyl)phenyl]urea
MW: 246.229 | Formula: C11H13F3N2O
H donors: 2 H acceptors: 1 LogP: 2.71 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCNC(=O)Nc1ccc(cc1)C(F)(F)F
InChi: 1S/C11H13F3N2O/c1-2-7-15-10(17)16-9-5-3-8(4-6-9)11(12,13)14/h3-6H,2,7H2,1H3,(H2,15,16,17)
InChiKey: UDHFCFSYQUQJLF-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

IVK/0018452
MLS000679303
N-propyl-N'-[4-(trifluoromethyl)phenyl]urea
SMR000297710
ZINC06729330

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear hormone receptor	0.0097	0.02	0.0205
Schistosoma mansoni	coup transcription factor	0.0097	0.02	0.0273
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.2076	0.9754	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0097	0.02	0.0273
Brugia malayi	Hexokinase family protein	0.0985	0.4488	0.4602
Echinococcus granulosus	hexokinase	0.157	0.7312	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0097	0.02	0.0273
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0097	0.02	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0499	0.2143	0.2197
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0097	0.02	0.0205
Schistosoma mansoni	retinoic acid receptor RXR	0.0097	0.02	0.0273
Onchocerca volvulus	Hexokinase homolog	0.0985	0.4488	0.4376
Echinococcus granulosus	ecdysone induced protein 78C	0.0097	0.02	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0097	0.02	0.0205
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0097	0.02	0.0273
Trypanosoma brucei	hexokinase	0.157	0.7312	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0097	0.02	0.0273
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.446	0.6099
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0097	0.02	0.0273
Schistosoma mansoni	nuclear hormone receptor	0.0097	0.02	0.0273
Echinococcus multilocularis	hexokinase	0.157	0.7312	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0097	0.02	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Brugia malayi	Nuclear hormone receptor-like 1	0.0097	0.02	0.0205
Echinococcus multilocularis	FTZ F1 alpha	0.0097	0.02	0.0273
Leishmania major	hexokinase, putative	0.157	0.7312	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0097	0.02	0.0273
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0097	0.02	0.0273
Schistosoma mansoni	hexokinase	0.157	0.7312	1
Loa Loa (eye worm)	steroid hormone receptor	0.0097	0.02	0.0205
Loa Loa (eye worm)	hypothetical protein	0.1071	0.4903	0.5027
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0097	0.02	0.0273
Loa Loa (eye worm)	hexokinase	0.157	0.7312	0.7497
Trypanosoma brucei	hexokinase, putative	0.157	0.7312	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0097	0.02	0.0205
Brugia malayi	steroid hormone receptor	0.0097	0.02	0.0205
Loa Loa (eye worm)	hexokinase	0.0486	0.2079	0.2131
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0097	0.02	0.0205
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0097	0.02	0.0273
Brugia malayi	Steroid receptor seven-up type 2	0.0097	0.02	0.0205
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0097	0.02	0.0205
Brugia malayi	Hexokinase family protein	0.0486	0.2079	0.2131
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Trypanosoma cruzi	hexokinase, putative	0.157	0.7312	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0097	0.02	0.0273
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0097	0.02	0.0273
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0097	0.02	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0097	0.02	0.0205
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0097	0.02	0.0273
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0097	0.02	0.0273
Onchocerca volvulus		0.0985	0.4488	0.4376
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0097	0.02	0.0205
Brugia malayi	ecdysteroid receptor	0.0097	0.02	0.0205
Echinococcus multilocularis	hexokinase	0.157	0.7312	1
Loa Loa (eye worm)	hypothetical protein	0.203	0.9534	0.9774
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0097	0.02	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0499	0.2143	0.2197
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0097	0.02	0.0273
Leishmania major	hexokinase, putative	0.157	0.7312	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0097	0.02	0.0205
Loa Loa (eye worm)	hexokinase	0.157	0.7312	0.7497
Entamoeba histolytica	hexokinase 2	0.157	0.7312	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0097	0.02	0.0205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0097	0.02	0.0205
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0097	0.02	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0097	0.02	0.0273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0097	0.02	0.0205
Onchocerca volvulus		0.157	0.7312	0.7258
Schistosoma mansoni	thyroid hormone receptor	0.0097	0.02	0.0273
Plasmodium vivax	hexokinase, putative	0.157	0.7312	0.5
Loa Loa (eye worm)	hexokinase	0.0985	0.4488	0.4602
Echinococcus granulosus	hexokinase type 2	0.157	0.7312	1
Brugia malayi	hexokinase type II	0.0499	0.2143	0.2197
Entamoeba histolytica	hexokinase 1	0.157	0.7312	0.5
Plasmodium falciparum	hexokinase	0.157	0.7312	0.5
Echinococcus multilocularis	hexokinase	0.157	0.7312	1
Onchocerca volvulus		0.157	0.7312	0.7258
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0097	0.02	0.0205
Echinococcus granulosus	hexokinase	0.157	0.7312	1
Trypanosoma brucei	hexokinase	0.157	0.7312	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0097	0.02	0.0205
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0097	0.02	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0097	0.02	0.0273
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0097	0.02	0.0273
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0097	0.02	0.0205
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Echinococcus granulosus	hexokinase	0.157	0.7312	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0097	0.02	0.0205
Treponema pallidum	hexokinase (hxk)	0.157	0.7312	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0097	0.02	0.0273
Brugia malayi	nuclear hormone receptor	0.2076	0.9754	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.02	0.0205
Brugia malayi	photoreceptor-specific nuclear receptor	0.0097	0.02	0.0205
Brugia malayi	nuclear receptor NHR-88	0.0097	0.02	0.0205
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0097	0.02	0.0205
Toxoplasma gondii	hexokinase	0.157	0.7312	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0097	0.02	0.0273
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0097	0.02	0.0205
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0097	0.02	0.0273
Onchocerca volvulus		0.157	0.7312	0.7258
Brugia malayi	hexokinase	0.157	0.7312	0.7497
Trypanosoma cruzi	hexokinase, putative	0.157	0.7312	0.5
Loa Loa (eye worm)	hexokinase type II	0.157	0.7312	0.7497
Schistosoma mansoni	thyroid hormone receptor	0.0097	0.02	0.0273
Brugia malayi	Hexokinase family protein	0.157	0.7312	0.7497
Echinococcus multilocularis	hexokinase type 2	0.157	0.7312	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0097	0.02	0.0205

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3535 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	18.526 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)	26.6795 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	33.8078 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: CHEMBL1391088

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 1281428