TDR Targets

Basic information

Technical information

TDR Targets ID: 718857
Name: 3-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phe nyl]thiourea
MW: 326.337 | Formula: C15H13F3N2OS
H donors: 2 H acceptors: 0 LogP: 3.94 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)NC(=S)Nc1cccc(c1)C(F)(F)F
InChi: 1S/C15H13F3N2OS/c1-21-13-7-3-6-12(9-13)20-14(22)19-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H2,19,20,22)
InChiKey: MLZKPKJGEMQKSK-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

STK138851
ZINC00619310

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
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0418	0.0857
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0418	0.0857
Schistosoma mansoni	smad	0.0009	0.0245	0.0502
Brugia malayi	Smad1	0.0009	0.0245	0.0245
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0418	0.0857
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0418	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0418	0.0418
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0245	0.0502
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0245	0.0502
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0418	0.0857
Brugia malayi	steroid hormone receptor	0.0012	0.0418	0.0418
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0418	0.0857
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.4879	0.4879
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.4879	1
Brugia malayi	MH1 domain containing protein	0.0009	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.4879	1
Echinococcus multilocularis	Smad4	0.0009	0.0245	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0418	0.0418
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0418	0.0857
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0418	0.0418
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0245	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Schistosoma mansoni	Smad4	0.0009	0.0245	0.0502
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0418	0.0857
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0245	0.0245
Onchocerca volvulus		0.0012	0.0418	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0418	0.0857
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0418	0.0418
Echinococcus multilocularis	smad	0.0009	0.0245	0.0502
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0418	0.0418
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0418	0.0857
Brugia malayi	MH2 domain containing protein	0.0009	0.0245	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0418	0.0418
Echinococcus granulosus	Smad4	0.0009	0.0245	0.0502
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0418	0.0857
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	1	1
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0245	0.0502
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0418	0.0857
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0418	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0418	0.0857
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0418	0.0857
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0418	0.0418
Brugia malayi	nuclear hormone receptor	0.0012	0.0418	0.0418
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0418	0.0857
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0418	0.0857
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.4879	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.4879	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0418	0.0857
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0418	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.4879	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0418	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0418	0.0418
Echinococcus granulosus	tar DNA binding protein	0.0071	0.4879	1
Loa Loa (eye worm)	Smad1	0.0009	0.0245	0.0245
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0418	0.0857
Schistosoma mansoni	coup transcription factor	0.0012	0.0418	0.0857
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0418	0.0418
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0245	0.0502
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0418	0.0418
Echinococcus granulosus	smad	0.0009	0.0245	0.0502
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0245	0.0502
Brugia malayi	RNA binding protein	0.0071	0.4879	0.4879
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0245	0.0502
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0418	0.0857
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0418	0.0857
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0418	0.0857
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0418	0.0857
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.4879	0.4879
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0418	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0418	0.0857
Loa Loa (eye worm)	RNA binding protein	0.0071	0.4879	0.4879
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0418	0.0418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0418	0.0857
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0418	0.0857
Brugia malayi	ecdysteroid receptor	0.0012	0.0418	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0418	0.0418
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0418	0.0418
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0418	0.0418
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0418	0.0857
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0418	0.0418
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0418	0.0857
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0418	0.0418
Brugia malayi	MH1 domain containing protein	0.0009	0.0245	0.0245
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0418	0.0857
Brugia malayi	TAR-binding protein	0.0071	0.4879	0.4879
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0418	0.0857
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0418	0.0418
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0418	0.0857
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0418	0.0418
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0245	0.0502
Brugia malayi	MH2 domain containing protein	0.0009	0.0245	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0418	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0418	0.0418
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.4879	0.4879
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.4879	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0418	0.0418
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0418	0.0857

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 26 uM	Cytotoxicity against human MT4 cells	ChEMBL.	26119992
MIC (functional)	> 100 ug ml-1	Antimycobacterial activity against p-aminosalicylic acid/isonicotinic acid hydrazide/etambutol/rifampicin-resistant Mycobacterium tuberculosis Spec. 210	ChEMBL.	26119992

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: CHEMBL3617123
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 718857