TDR Targets

Basic information

Technical information

TDR Targets ID: 1590583
Name: ethyl N-[1,1,1,3,3,3-hexafluoro-2-[(4-methylp henyl)amino]propan-2-yl]carbamate
MW: 344.253 | Formula: C13H14F6N2O2
H donors: 2 H acceptors: 1 LogP: 5.11 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)Nc1ccc(cc1)C
InChi: 1S/C13H14F6N2O2/c1-3-23-10(22)21-11(12(14,15)16,13(17,18)19)20-9-6-4-8(2)5-7-9/h4-7,20H,3H2,1-2H3,(H,21,22)
InChiKey: QEPJNSZTGVBMQV-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

ethyl N-[2,2,2-trifluoro-1-[(4-methylphenyl)amino]-1-(trifluoromethyl)ethyl]carbamate
N-[2,2,2-trifluoro-1-[(4-methylphenyl)amino]-1-(trifluoromethyl)ethyl]carbamic acid ethyl ester
ZINC01644557
AIDS-146004
AIDS146004
Ethyl 2,2,2-trifluoro-1-(4-toluidino)-1-(trifluoromethyl)ethylcarbamate
NSC671972
NCI60_025468

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
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0022	0	0.5
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0179	1	1
Echinococcus multilocularis	dual specificity	0.0086	0.4111	0.4111
Onchocerca volvulus		0.0025	0.0233	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.4082	0.4082
Brugia malayi	Animal haem peroxidase family protein	0.0025	0.0233	0.0271
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0086	0.4111	1
Plasmodium vivax	cyclic nucleotide phosphodiesterase, putative	0.0022	0	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0025	0.0233	0.0233
Brugia malayi	hypothetical protein	0.0025	0.0233	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0179	1	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.4082	0.4082
Echinococcus granulosus	dual specificity	0.0086	0.4111	0.4111
Brugia malayi	Animal haem peroxidase family protein	0.0025	0.0233	0.0271
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0179	1	1
Echinococcus multilocularis	peroxidasin	0.0025	0.0233	0.0233
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0157	0.8614	0.8614
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0179	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0025	0.0233	0.0233
Onchocerca volvulus		0.0025	0.0233	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0157	0.8614	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.6686	1
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.4111	0.4111
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.6686	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0086	0.4111	0.4111
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0179	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0025	0.0233	0.5
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0127	0.6686	0.7762
Onchocerca volvulus	Peroxidase homolog	0.0025	0.0233	0.5
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0086	0.4111	1
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Onchocerca volvulus	Peroxidasin homolog	0.0025	0.0233	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Loa Loa (eye worm)	animal heme peroxidase	0.0025	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.6686	1
Onchocerca volvulus	Peroxidasin homolog	0.0025	0.0233	0.5
Plasmodium falciparum	phosphodiesterase delta, putative	0.0022	0	0.5
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0157	0.8614	0.8614
Entamoeba histolytica	protein kinase, putative	0.0086	0.4111	0.5
Plasmodium falciparum	phosphodiesterase gamma, putative	0.0022	0	0.5
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0127	0.6686	0.6686
Brugia malayi	Blistered cuticle protein 3	0.0025	0.0233	0.0271
Onchocerca volvulus	Dual oxidase homolog	0.0025	0.0233	0.5
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.6686	1
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0157	0.8614	0.8614
Schistosoma mansoni	peroxidasin	0.0025	0.0233	0.0233
Entamoeba histolytica	protein kinase domain containing protein	0.0086	0.4111	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Loa Loa (eye worm)	animal heme peroxidase	0.0025	0.0233	0.0233
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0179	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.011	0.5625	0.5625
Loa Loa (eye worm)	hypothetical protein	0.0127	0.6686	0.6686
Entamoeba histolytica	hypothetical protein	0.0086	0.4111	0.5
Onchocerca volvulus	Peroxidase homolog	0.0025	0.0233	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Plasmodium falciparum	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0022	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0179	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0127	0.6686	0.6686
Brugia malayi	Animal haem peroxidase family protein	0.0025	0.0233	0.0271
Loa Loa (eye worm)	blistered cuticle protein 3	0.0025	0.0233	0.0233
Onchocerca volvulus		0.0025	0.0233	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0025	0.0233	0.0271
Brugia malayi	Animal haem peroxidase family protein	0.0025	0.0233	0.0271
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0086	0.4111	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Schistosoma mansoni	peroxidasin	0.0025	0.0233	0.0233
Schistosoma mansoni	chromatin regulatory protein sir2	0.0127	0.6686	0.6686
Entamoeba histolytica	protein kinase, putative	0.0086	0.4111	0.5
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0127	0.6686	0.6686
Plasmodium falciparum	cGMP-specific phosphodiesterase	0.0022	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0086	0.4111	0.4772
Brugia malayi	Peroxidasin	0.0025	0.0233	0.0271
Plasmodium vivax	phosphodiesterase gamma, putative	0.0022	0	0.5
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0086	0.4111	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233
Echinococcus granulosus	peroxidasin	0.0025	0.0233	0.0233
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0233	0.0233

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	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: CHEMBL1981311

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1590583