TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.487 | Formula: C25H19NO5S
H donors: 1 H acceptors: 4 LogP: 4.86 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C1S/C(=C\c2cccc(c2)OCc2ccccc2)/C(=O)N1Cc1ccc(cc1)C(=O)O
InChi: 1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-17-9-11-20(12-10-17)24(28)29)14-19-7-4-8-21(13-19)31-16-18-5-2-1-3-6-18/h1-14H,15-16H2,(H,28,29)/b22-14-
InChiKey: FXYLPIOJECCPIZ-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Saccharomyces cerevisiae	Ltp1p	Starlite/ChEMBL	References
Homo sapiens	acid phosphatase 1, soluble	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 1	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
Candida albicans	3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene	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 ulcerans	phosphotyrosine protein phosphatase PtpA	Get druggable targets OG5_127571	All targets in OG5_127571
Onchocerca volvulus		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
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Candida albicans	C terminus of potential Low molecular weight phosphoTyrosine 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
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	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
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus multilocularis	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
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
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	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)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	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

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0073	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Schistosoma mansoni	hypothetical protein	0.0073	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	0.6307	1
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0042	0.0118	0.5
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0042	0.0118	0.5
Onchocerca volvulus		0.0452	0.6307	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0452	0.6307	0.6307
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.1592	1
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0452	0.6307	0.7484
Onchocerca volvulus		0.0042	0.0118	0.0187
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0042	0.0118	0.5
Brugia malayi	amine oxidase, flavin-containing family protein	0.0042	0.0118	0.0118
Leishmania major	hypothetical protein, conserved	0.0139	0.1592	1
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0042	0.0118	0.0118
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	0.6307	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0118	0.5
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0452	0.6307	0.5
Toxoplasma gondii	histone lysine-specific demethylase	0.0042	0.0118	0.5
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0452	0.6307	0.5
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	0.6307	1
Brugia malayi	hypothetical protein	0.0042	0.0118	0.0118
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0042	0.0118	0.0118
Schistosoma mansoni	amine oxidase	0.0042	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0042	0.0118	0.5
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0312	0.4206	0.5349
Brugia malayi	SWIRM domain containing protein	0.0042	0.0118	0.0118
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0697	1	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0042	0.0118	0.0118
Schistosoma mansoni	amine oxidase	0.0042	0.0118	0.0118
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	0.6307	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0452	0.6307	1
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0073	0.059	0.059
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0042	0.0118	0.5
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0548	0.7762	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0139	0.1592	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0118	0.5
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0042	0.0118	0.0118
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0042	0.0118	0.5
Onchocerca volvulus		0.0073	0.059	0.0935
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0452	0.6307	0.6307
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.059	0.8388	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0697	1	1
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0042	0.0118	0.0118
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0042	0.0118	0.5
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0139	0.1592	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0697	1	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.059	0.8388	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0452	0.6307	1
Echinococcus multilocularis		0.0042	0.0118	0.0118
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0042	0.0118	0.0118
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0452	0.6307	0.5
Plasmodium falciparum	protoporphyrinogen oxidase	0.0042	0.0118	0.5
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0697	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0118	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 uM	Inhibition of human protein-tyrosine phosphatase 1B	ChEMBL.	17543532
IC50 (binding)	= 1.1 uM	Inhibition of human protein-tyrosine phosphatase 1B	ChEMBL.	17543532
IC50 (binding)	= 7.1 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1	ChEMBL.	17543532
IC50 (binding)	= 7.1 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF1	ChEMBL.	17543532
IC50 (binding)	= 18.4 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2	ChEMBL.	17543532
IC50 (binding)	= 18.4 uM	Inhibition of human low molecular weight Protein-tyrosine phosphatase IF2	ChEMBL.	17543532
IC50 (binding)	= 19.7 uM	Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1	ChEMBL.	17543532
IC50 (binding)	= 19.7 uM	Inhibition of Saccharomyces cerevisiae low molecular weight Protein-tyrosine phosphatase Ltp1	ChEMBL.	17543532

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: CHEMBL235596

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 445526