TDR Targets

Basic information

Technical information

TDR Targets ID: 308881
Name: (2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl )methylidene]-5-[3-methyl-6-(trifluoromethyl) -1,3-benzothiazol-2-ylidene]-1,3-thiazolidin- 4-one iodide
MW: 591.451 | Formula: C22H21F3IN3OS2
H donors: 0 H acceptors: 1 LogP: 6.06 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: CCn1/c(=C/c2cccc[n+]2CC)/s/c(=c\2/sc3c(n2C)ccc(c3)C(F)(F)F)/c1=O.[I-]
InChi: 1S/C22H21F3N3OS2.HI/c1-4-27-11-7-6-8-15(27)13-18-28(5-2)20(29)19(31-18)21-26(3)16-10-9-14(22(23,24)25)12-17(16)30-21;/h6-13H,4-5H2,1-3H3;1H/q+1;/p-1/b21-19+;
InChiKey: UWJGLUOSQFSEJK-UXJRWBAGSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylene]-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]thiazolidin-4-one iodide
(2Z,5E)-3-ethyl-2-[(1-ethyl-2-pyridin-1-iumyl)methylene]-5-[3-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]-4-thiazolidinone iodide

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	thyroid hormone receptor	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0107777	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0107777	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0108	0.5	0.5
Onchocerca volvulus		0.0108	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0108	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0107777	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0107777	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107777	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0108	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0107777	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0108	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0107777	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0107777	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0108	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0107777	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0108	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0107777	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0108	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0107777	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107777	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0108	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0107777	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0107777	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0108	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0107777	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0107777	0.5	0.5
Brugia malayi	steroid hormone receptor	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0108	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0108	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0108	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0108	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0108	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.0107777	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0107777	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0108	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0108	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0107777	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0107777	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0108	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0107777	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0107777	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0108	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107777	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0107777	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0108	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.0108	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0107777	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0107777	0.5	0.5
Brugia malayi	steroid hormone receptor	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0107777	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0108	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.0108	0.5	0.5
Onchocerca volvulus		0.0107777	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0108	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107777	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0108	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107777	0.5	0.5
Brugia malayi	ecdysteroid receptor	0.0107777	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0107777	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0108	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107777	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0107777	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0108	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0108	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0107777	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0108	0.5	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0108	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0108	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.0107777	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0107777	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0107777	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0107777	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0108	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0108	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0108	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0107777	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0107777	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0107777	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0108	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0107777	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0108	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.0107777	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0107777	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0108	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0108	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0108	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107777	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.000000066 M	In vitro antimalarial activity against chloroquine sensitive strain (FCR-3) of Plasmodium falciparum	ChEMBL.	11855978
EC50 (functional)	= 0.0000042 M	Cytotoxicity against mouse mammary tumor FM3A cells representing a model of host	ChEMBL.	11855978
EC50 (functional)	= 4.2 M	Cytotoxicity against mouse mammary tumor FM3A cells representing a model of host	ChEMBL.	11855978
EC50 (functional)	= 6.6 M	In vitro antimalarial activity against chloroquine sensitive strain (FCR-3) of Plasmodium falciparum	ChEMBL.	11855978
Toxicity ratio (ADMET)	= 64	Selective toxicity- EC50 value of FM3A / EC50 value of P. falciparum	ChEMBL.	11855978

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	11855978
Mus musculus	ChEMBL23	11855978

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: CHEMBL174961
PubChem: 10886457

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 308881