TDR Targets

Basic information

Technical information

TDR Targets ID: 445525
Name: 4-[[(5Z)-2,4-dioxo-5-[(4-phenylmethoxyphenyl) methylidene]-1,3-thiazolidin-3-yl]methyl]benz oic acid
MW: 445.487 | Formula: C25H19NO5S
H donors: 1 H acceptors: 4 LogP: 4.86 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1ccc(cc1)CN1C(=O)S/C(=C\c2ccc(cc2)OCc2ccccc2)/C1=O
InChi: 1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-6-10-20(11-7-18)24(28)29)14-17-8-12-21(13-9-17)31-16-19-4-2-1-3-5-19/h1-14H,15-16H2,(H,28,29)/b22-14-
InChiKey: BCWFPQLVRPXRGU-HMAPJEAMSA-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

4-[[(5Z)-5-[(4-benzyloxyphenyl)methylene]-2,4-dioxo-thiazolidin-3-yl]methyl]benzoic acid
4-[[(5Z)-5-[(4-benzyloxyphenyl)methylene]-2,4-dioxo-3-thiazolidinyl]methyl]benzoic acid
4-[[(5Z)-5-(4-benzoxybenzylidene)-2,4-diketo-thiazolidin-3-yl]methyl]benzoic acid
4-[[(5Z)-2,4-dioxo-5-[[4-(phenylmethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
4-[[(5Z)-2,4-dioxo-5-[[4-(phenylmethoxy)phenyl]methylene]thiazolidin-3-yl]methyl]benzoic acid
4-[[(5Z)-2,4-dioxo-5-[[4-(phenylmethoxy)phenyl]methylene]-3-thiazolidinyl]methyl]benzoic acid
4-[[(5Z)-5-[4-(benzyloxy)benzylidene]-2,4-diketo-thiazolidin-3-yl]methyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Saccharomyces cerevisiae	Ltp1p	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 1	Starlite/ChEMBL	References
Homo sapiens	acid phosphatase 1, soluble	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 2	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, receptor type, B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	Get druggable targets OG5_133865	All targets in OG5_133865
Candida albicans	3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132503	All targets in OG5_132503
Loa Loa (eye worm)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865
Onchocerca volvulus		Get druggable targets OG5_132503	All targets in OG5_132503
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Protein-tyrosine phosphatase	Get druggable targets OG5_132503	All targets in OG5_132503
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	Get druggable targets OG5_127571	All targets in OG5_127571
Candida albicans	phosphotyrosine-specific protein phosphatase	Get druggable targets OG5_132503	All targets in OG5_132503
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132503	All targets in OG5_132503
Candida albicans	phosphotyrosine-specific protein phosphatase	Get druggable targets OG5_132503	All targets in OG5_132503
Candida albicans	C terminus of potential Low molecular weight phosphoTyrosine Phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	Get druggable targets OG5_127571	All targets in OG5_127571
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132503	All targets in OG5_132503
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Onchocerca volvulus		Get druggable targets OG5_127571	All targets in OG5_127571
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132503	All targets in OG5_132503
Schistosoma japonicum	ko:K05694 protein tyrosine phosphatase, receptor type, B, putative	Get druggable targets OG5_132503	All targets in OG5_132503

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des)	acid phosphatase 1, soluble	112 aa	107 aa	24.3 %
Schistosoma mansoni	protein tyrosine phosphatase	protein tyrosine phosphatase, non-receptor type 2	410 aa	335 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0034	0.0137	0.014
Echinococcus multilocularis	snurportin 1	0.0314	0.6752	0.6926
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0139	0.2615	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	1	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0034	0.0137	0.014
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.002	0.0075
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0441	0.9748	1
Echinococcus multilocularis	geminin	0.0173	0.3413	0.3501
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0034	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.0029	0.002	0.002
Brugia malayi	MH2 domain containing protein	0.0122	0.2205	0.2205
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.002	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.002	0.0075
Echinococcus granulosus	geminin	0.0173	0.3413	0.3501
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0101	0.1711	0.1711
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	1	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0441	0.9748	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.2615	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.2615	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0314	0.6752	0.6752
Schistosoma mansoni	importin beta-1	0.0029	0.002	0.002
Loa Loa (eye worm)	MH2 domain-containing protein	0.0122	0.2205	0.2205
Entamoeba histolytica	hypothetical protein	0.0101	0.1711	0.1711
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.002	0.002
Plasmodium falciparum	importin beta, putative	0.0029	0.002	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0034	0.0137	0.014
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0139	0.2615	0.2615
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	1	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0034	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.009	0.1455	0.1455
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0034	0.0137	0.014
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0452	1	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0441	0.9748	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0034	0.0137	0.014
Loa Loa (eye worm)	hypothetical protein	0.009	0.1455	0.1455
Leishmania major	hypothetical protein, conserved	0.0139	0.2615	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0034	0.0137	0.014
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0034	0.0137	0.014
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0441	0.9748	0.9748
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0452	1	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.1455	0.1455
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0312	0.6709	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0139	0.2615	0.2615
Loa Loa (eye worm)	transcription factor SMAD2	0.0122	0.2205	0.2205
Brugia malayi	Importin beta-1 subunit	0.0029	0.002	0.002
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	1	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0034	0.0137	0.0137
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0034	0.0137	0.014
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0452	1	1
Schistosoma mansoni	hypothetical protein	0.0314	0.6752	0.6926
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0034	0.0137	0.014
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0452	1	1
Brugia malayi	Protein-tyrosine phosphatase	0.0125	0.2268	0.2268
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0452	1	0.5
Plasmodium vivax	importin-beta 2, putative	0.0029	0.002	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0034	0.0137	0.014
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0034	0.0137	0.014
Schistosoma mansoni	hypothetical protein	0.0173	0.3413	0.3501
Loa Loa (eye worm)	hypothetical protein	0.0119	0.2131	0.2131
Onchocerca volvulus		0.0096	0.1592	0.1592
Onchocerca volvulus		0.0452	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0441	0.9748	0.9748
Schistosoma mansoni	hypothetical protein	0.0173	0.3413	0.3501
Echinococcus granulosus	importin subunit beta 1	0.0029	0.002	0.002
Echinococcus granulosus	snurportin 1	0.0314	0.6752	0.6926
Brugia malayi	RNA, U transporter 1	0.0084	0.1303	0.1303
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0355	0.7713	0.7713
Giardia lamblia	DNA repair protein RAD52	0.0355	0.7713	0.7713
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0034	0.0137	0.014
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0034	0.0137	0.014
Schistosoma mansoni	protein tyrosine phosphatase	0.0034	0.0137	0.014

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3 uM	Inhibition of Yersinia Tyrosine-protein phosphatase yopH	ChEMBL.	17543532
IC50 (binding)	= 0.4 uM	Inhibition of human protein-tyrosine phosphatase beta	ChEMBL.	17543532
IC50 (binding)	= 0.4 uM	Inhibition of human protein-tyrosine phosphatase beta	ChEMBL.	17543532
IC50 (binding)	= 1.3 uM	Inhibition of human T cell protein-tyrosine phosphatase	ChEMBL.	17543532
IC50 (binding)	= 1.3 uM	Inhibition of human T cell protein-tyrosine phosphatase	ChEMBL.	17543532
IC50 (binding)	= 1.6 uM	Inhibition of human protein-tyrosine phosphatase 1B	ChEMBL.	17543532
IC50 (binding)	= 1.6 uM	Inhibition of human protein-tyrosine phosphatase 1B	ChEMBL.	17543532
IC50 (binding)	= 1.6 uM	Inhibition of human PTP1B	ChEMBL.	18579388
IC50 (binding)	= 2.5 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1	ChEMBL.	17543532
IC50 (binding)	= 2.5 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1	ChEMBL.	17543532
IC50 (binding)	= 5.6 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2	ChEMBL.	17543532
IC50 (binding)	= 5.6 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2	ChEMBL.	17543532
IC50 (binding)	= 15 uM	Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1	ChEMBL.	17543532
IC50 (binding)	= 15 uM	Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1	ChEMBL.	17543532
IC50 (binding)	= 27 uM	Inhibition of human leukocyte antigen related protein-tyrosine phosphatase	ChEMBL.	17543532
IC50 (binding)	= 27 uM	Inhibition of human leukocyte antigen related protein-tyrosine phosphatase	ChEMBL.	17543532
IC50 (binding)	= 27 uM	Inhibition of LAR	ChEMBL.	18579388

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: CHEMBL235595
PubChem: 18864315

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 445525