TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.338 | Formula: C16H16F2NO5PS
H donors: 3 H acceptors: 5 LogP: 1.87 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CS(=O)(=O)Nc1cc(ccc1/C=C/c1ccccc1)C(P(=O)(O)O)(F)F
InChi: 1S/C16H16F2NO5PS/c1-26(23,24)19-15-11-14(16(17,18)25(20,21)22)10-9-13(15)8-7-12-5-3-2-4-6-12/h2-11,19H,1H3,(H2,20,21,22)/b8-7+
InChiKey: FILCXXYKVWYORW-BQYQJAHWSA-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

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
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.001	0.007	0.007
Brugia malayi	Prion-like-	0.001	0.007	0.0124
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Echinococcus granulosus	peroxidasin	0.001	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.001	0.007	0.007
Schistosoma mansoni	cell adhesion molecule	0.0013	0.3237	0.4787
Echinococcus granulosus	hemicentin 1	0.001	0.007	0.007
Echinococcus multilocularis	roundabout 2	0.002	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.001	0.007	0.007
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.001	0.007	0.007
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.001	0.007	0.0103
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.001	0.007	0.0103
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Schistosoma mansoni	nephrin	0.001	0.007	0.0103
Schistosoma mansoni	roundabout	0.001	0.007	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0013	0.3237	0.3237
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0013	0.3237	0.3237
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.001	0.007	0.007
Echinococcus granulosus	roundabout 2	0.001	0.007	0.007
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.001	0.007	0.007
Echinococcus multilocularis	tyrosine protein kinase otk	0.001	0.007	0.007
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.001	0.007	0.007
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.001	0.007	0.007
Echinococcus granulosus	tyrosine protein kinase otk	0.001	0.007	0.007
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.001	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Echinococcus granulosus	neuroglian	0.0017	0.6763	0.6763
Echinococcus multilocularis	neuroglian	0.001	0.007	0.007
Echinococcus multilocularis	peroxidasin	0.001	0.007	0.007
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.001	0.007	0.007
Echinococcus multilocularis	hemicentin 1	0.001	0.007	0.007
Schistosoma mansoni	titin	0.001	0.007	0.0103
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.5643	1
Echinococcus multilocularis	roundabout 2	0.001	0.007	0.007
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Echinococcus multilocularis	hemicentin 1	0.001	0.007	0.007
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0015	0.5643	0.5643
Echinococcus granulosus	contactin	0.001	0.007	0.007
Echinococcus multilocularis	roundabout 2	0.001	0.007	0.007
Schistosoma mansoni	cell adhesion molecule	0.001	0.007	0.0103
Echinococcus granulosus	roundabout 2	0.001	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Echinococcus multilocularis	neuroglian	0.0017	0.6763	0.6763
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Schistosoma mansoni	tyrosine kinase	0.0012	0.2476	0.3661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Schistosoma mansoni	nephrin	0.0017	0.6763	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Schistosoma mansoni	neuroglian	0.001	0.007	0.0103
Echinococcus granulosus	lachesin	0.001	0.007	0.007
Echinococcus granulosus	twitchin	0.0017	0.6763	0.6763
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007
Schistosoma mansoni	cell adhesion molecule	0.001	0.007	0.0103
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Echinococcus granulosus	neuroglian	0.001	0.007	0.007
Schistosoma mansoni	septate junction protein	0.001	0.007	0.0103
Brugia malayi	Immunoglobulin I-set domain containing protein	0.001	0.007	0.0124
Schistosoma mansoni	septate junction protein	0.001	0.007	0.0103
Loa Loa (eye worm)	hypothetical protein	0.002	1	1
Schistosoma mansoni	cell adhesion molecule	0.001	0.007	0.0103
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.001	0.007	0.5
Brugia malayi	Peroxidasin	0.001	0.007	0.0124
Loa Loa (eye worm)	hypothetical protein	0.002	1	1
Echinococcus multilocularis	lachesin	0.001	0.007	0.007
Loa Loa (eye worm)	hypothetical protein	0.001	0.007	0.007

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 175.7 uM	Inhibitory potency of the compound for the protein tyrosine phosphatase(PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate	ChEMBL.	10098656
IC50 (functional)	= 175.7 uM	Inhibitory potency of the compound for the protein tyrosine phosphatase(PTP 1B)-catalyzed hydrolysis of p-nitrophenol phosphate	ChEMBL.	10098656

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 259161