TDR Targets

Basic information

Technical information

TDR Targets ID: 184990
Name: (5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)e thylidene]-2-sulfanylidene-1,3-thiazolidin-4- one
MW: 363.537 | Formula: C19H25NO2S2
H donors: 2 H acceptors: 2 LogP: 6.41 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C\1/SC(=S)NC1=O)/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChi: 1S/C19H25NO2S2/c1-10(15-16(22)20-17(23)24-15)11-8-12(18(2,3)4)14(21)13(9-11)19(5,6)7/h8-9,21H,1-7H3,(H,20,22,23)/b15-10-
InChiKey: XPSGQOCLQUKGOB-GDNBJRDFSA-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

(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethylidene]-2-thioxo-thiazolidin-4-one
(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxyphenyl)ethylidene]-2-thioxo-4-thiazolidinone
(5Z)-5-[1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Cyclooxygenase	Starlite/ChEMBL	References
Rattus norvegicus	Arachidonate 5-lipoxygenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Trichomonas vaginalis	lipase containing protein, putative	0.2456	0.4073	1
Onchocerca volvulus		0.2456	0.4073	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0027	0.0067
Mycobacterium ulcerans	hydrolase	0.0188	0.0186	0.0186
Schistosoma mansoni	lipoxygenase	0.0142	0.0108	0.392
Mycobacterium leprae	Probable exported protease	0.0079	0	0.5
Mycobacterium leprae	Probable exported protease	0.0079	0	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.0027	0.0067
Onchocerca volvulus	Chorion peroxidase homolog	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.0079	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Schistosoma mansoni	peroxidasin	0.0095	0.0027	0.0987
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.0027	0.0067
Entamoeba histolytica	alpha/beta hydrolase fold protein, putative	0.0079	0	0.5
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0188	0.0186	0.0456
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.024	0.0276	1
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0079	0	0.5
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0188	0.0186	0.0456
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.2456	0.4073	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.2456	0.4073	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0027	0.0067
Onchocerca volvulus		0.0095	0.0027	0.0067
Trypanosoma cruzi	hypothetical protein, conserved	0.2456	0.4073	1
Mycobacterium tuberculosis	Possible hydrolase	0.0188	0.0186	0.0188
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.0108	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Trypanosoma brucei	lipase domain protein, putative	0.2456	0.4073	1
Schistosoma mansoni	peroxidasin	0.0095	0.0027	0.0987
Echinococcus multilocularis	peroxidasin	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0027	0.0067
Onchocerca volvulus		0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0188	0.0186	0.0456
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0027	0.0067
Trypanosoma cruzi	hypothetical protein, conserved	0.2456	0.4073	1
Echinococcus granulosus	abhydrolase domain containing protein 11	0.024	0.0276	0.0677
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.0106	0.0046	0.0047
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.0079	0	0.5
Trichomonas vaginalis	lipase containing protein, putative	0.2456	0.4073	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0106	0.0046	0.0047
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.0027	0.0067
Brugia malayi	Peroxidasin	0.0095	0.0027	0.0067
Onchocerca volvulus	Peroxidase homolog	0.0095	0.0027	0.0067
Brugia malayi	hypothetical protein	0.0095	0.0027	0.0067
Trypanosoma brucei	lipase domain protein, putative	0.2456	0.4073	1
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0027	0.0067
Onchocerca volvulus	Peroxidase homolog	0.0095	0.0027	0.0067
Plasmodium falciparum	alpha/beta hydrolase, putative	0.024	0.0276	1
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.5836	0.9864	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.0108	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Brugia malayi	Blistered cuticle protein 3	0.0095	0.0027	0.0067
Leishmania major	hypothetical protein, conserved	0.0188	0.0186	0.0456
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.024	0.0276	0.0677
Brugia malayi	Lipase family protein	0.2456	0.4073	1
Schistosoma mansoni	lipoxygenase	0.01	0.0035	0.1256
Plasmodium vivax	alpha/beta hydrolase, putative	0.024	0.0276	1
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0027	0.0067
Onchocerca volvulus		0.0095	0.0027	0.0067
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.0027	0.0067
Giardia lamblia	ENC6 protein	0.0079	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0027	0.0067
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.0027	0.0067
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.0106	0.0046	0.0047
Loa Loa (eye worm)	lipase	0.2456	0.4073	1
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0188	0.0186	0.0456
Leishmania major	hypothetical protein, conserved	0.2456	0.4073	1
Loa Loa (eye worm)	hypothetical protein	0.024	0.0276	0.0677
Onchocerca volvulus	Dual oxidase homolog	0.0095	0.0027	0.0067
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0188	0.0186	1
Entamoeba histolytica	hypothetical protein	0.0079	0	0.5
Echinococcus granulosus	peroxidasin	0.0095	0.0027	0.0067
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.0079	0	0.5
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.0079	0	0.5
Mycobacterium tuberculosis	Conserved protein	0.0106	0.0046	0.0047

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.3 uM	Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calciumionophore A-23,187	ChEMBL.	8295221
IC50 (binding)	= 2.3 uM	Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated with the calciumionophore A-23,187	ChEMBL.	8295221
IC50 (binding)	= 4.5 uM	Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells stimulated with the calciumionophore A-23,187	ChEMBL.	8295221
IC50 (binding)	= 4.5 uM	Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells stimulated with the calciumionophore A-23,187	ChEMBL.	8295221
Inhibition (functional)	N 0 %	Inhibition of rat carageenan induced footpad edema at a dose of 30 mg/kg on peroral administration; Inactive(N)= <25% inhibition at a dose of 30 mg/kg po	ChEMBL.	8295221

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: CHEMBL113908
PubChem: 10044272

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 184990