TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 642.647 | Formula: C25H21F3N4O7S3
H donors: 2 H acceptors: 8 LogP: 3.15 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(c(c1)F)C(S(=O)(=O)N)(F)F)Cc1ccc(cc1)c1csnn1
InChi: 1S/C25H21F3N4O7S3/c26-22-11-17(3-10-21(22)25(27,28)42(29,37)38)13-32(12-16-1-4-18(5-2-16)23-15-40-31-30-23)41(35,36)20-8-6-19(7-9-20)39-14-24(33)34/h1-11,15H,12-14H2,(H,33,34)(H2,29,37,38)
InChiKey: OGMLETJFLKSCML-UHFFFAOYSA-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
Homo sapiens	protein tyrosine phosphatase, non-receptor type 1	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Protein-tyrosine phosphatase containing protein	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
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
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)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Loa Loa (eye worm)	tubulin beta-4 chain	0.0362	0.7596	0.7596
Giardia lamblia	Alpha-tubulin	0.0235	0.3377	0.3015
Echinococcus granulosus	tubulin subunit beta	0.0362	0.7596	0.7153
Echinococcus multilocularis	tubulin alpha 1C chain	0.0235	0.3377	0.2156
Giardia lamblia	Beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	tubulin alpha chain	0.0235	0.3377	0.2156
Echinococcus granulosus	tubulin alpha 3 chain	0.0235	0.3377	0.2156
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0235	0.3377	0.4445
Loa Loa (eye worm)	tubulin alpha chain	0.0235	0.3377	0.3377
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0235	0.3377	0.2156
Loa Loa (eye worm)	tubulin beta chain	0.0362	0.7596	0.7596
Trichomonas vaginalis	tubulin alpha chain, putative	0.0362	0.7596	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0235	0.3377	0.3377
Plasmodium vivax	tubulin alpha chain, putative	0.0235	0.3377	0.3015
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	hypothetical protein	0.0235	0.3377	0.2156
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Trypanosoma brucei	beta tubulin	0.0362	0.7596	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Brugia malayi	Tubulin alpha-2 chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	tubulin subunit TubB	0.0235	0.3377	0.2156
Trichomonas vaginalis	tubulin gamma chain, putative	0.018	0.1556	0.2048
Echinococcus multilocularis	beta tubulin	0.0362	0.7596	0.7153
Giardia lamblia	Alpha-tubulin	0.0235	0.3377	0.3015
Entamoeba histolytica	tubulin family protein	0.0362	0.7596	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.018	0.1556	0.2048
Trichomonas vaginalis	tubulin beta chain, putative	0.0362	0.7596	1
Loa Loa (eye worm)	BEN-1 protein	0.0362	0.7596	0.7596
Echinococcus granulosus	beta tubulin	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus granulosus	tubulin alpha chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0434	1	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Plasmodium falciparum	tubulin beta chain	0.0362	0.7596	1
Echinococcus granulosus	tubulin alpha chain	0.0235	0.3377	0.2156
Trypanosoma brucei	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	beta tubulin	0.0362	0.7596	0.7153
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Echinococcus granulosus	tubulin alpha 1C chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0362	0.7596	0.7153
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Echinococcus granulosus	tubulin beta 1 chain	0.0362	0.7596	0.7153
Toxoplasma gondii	alpha tubulin TUBA1	0.0235	0.3377	0.3015
Loa Loa (eye worm)	tubulin beta-1 chain	0.0362	0.7596	0.7596
Loa Loa (eye worm)	BEN-1 protein	0.0362	0.7596	0.7596
Echinococcus granulosus	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Loa Loa (eye worm)	tubulin alpha 2	0.0157	0.0786	0.0786
Leishmania major	beta tubulin	0.0362	0.7596	1
Giardia lamblia	Beta tubulin	0.0362	0.7596	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0235	0.3377	0.2156
Giardia lamblia	Beta tubulin	0.0362	0.7596	1
Plasmodium falciparum	alpha tubulin 1	0.0235	0.3377	0.3015
Brugia malayi	tubulin alpha chain - mouse	0.0235	0.3377	0.2156
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0157	0.0786	0.0786
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0235	0.3377	0.2156
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Echinococcus multilocularis	tubulin alpha 1C chain	0.0235	0.3377	0.2156
Echinococcus granulosus	tubulin alpha chain	0.0235	0.3377	0.2156
Toxoplasma gondii	beta tubulin	0.0362	0.7596	1
Loa Loa (eye worm)	tubulin gamma chain	0.018	0.1556	0.1556
Echinococcus multilocularis	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Entamoeba histolytica	tubulin alpha chain, putative	0.0235	0.3377	0.3015
Plasmodium vivax	tubulin alpha chain, putative	0.0235	0.3377	0.3015
Loa Loa (eye worm)	hypothetical protein	0.0235	0.3377	0.3377
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Schistosoma mansoni	alpha tubulin	0.0235	0.3377	0.2156
Echinococcus multilocularis	tubulin alpha chain	0.0235	0.3377	0.2156
Trichomonas vaginalis	tubulin, putative	0.0362	0.7596	1
Loa Loa (eye worm)	alpha-tubulin	0.0235	0.3377	0.3377
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus multilocularis	tubulin beta 1 chain	0.0362	0.7596	0.7153
Trichomonas vaginalis	tubulin gamma chain, putative	0.018	0.1556	0.2048
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0362	0.7596	1
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus granulosus	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0235	0.3377	0.4445
Echinococcus multilocularis	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Trypanosoma brucei	beta tubulin	0.0362	0.7596	1
Brugia malayi	alpha-tubulin	0.0235	0.3377	0.2156
Brugia malayi	Tubulin beta-1 chain	0.0362	0.7596	0.7153
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0786	0.0786
Entamoeba histolytica	tubulin alpha-1 chain	0.0235	0.3377	0.3015
Echinococcus granulosus	tubulin alpha 1C chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	tubulin subunit beta	0.0362	0.7596	0.7153
Loa Loa (eye worm)	alpha-tubulin	0.0235	0.3377	0.3377
Toxoplasma gondii	alpha-tubulin I, putative	0.0235	0.3377	0.3015
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0157	0.0786	0.1034
Echinococcus granulosus	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0362	0.7596	1
Echinococcus granulosus	alpha tubulin	0.0235	0.3377	0.2156
Echinococcus granulosus	tubulin subunit TubB	0.0235	0.3377	0.2156
Echinococcus granulosus	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Toxoplasma gondii	beta-1 tubulin, putative	0.0362	0.7596	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Leishmania major	beta tubulin	0.0362	0.7596	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0362	0.7596	0.7596
Schistosoma mansoni	tubulin subunit alpha	0.0235	0.3377	0.2156
Echinococcus granulosus	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus multilocularis	tubulin alpha chain	0.0235	0.3377	0.2156
Leishmania major	beta tubulin	0.0362	0.7596	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Toxoplasma gondii	beta-tubulin, putative	0.0362	0.7596	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Brugia malayi	beta-tubulin, identical	0.0362	0.7596	0.7153
Trypanosoma brucei	beta tubulin	0.0362	0.7596	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0235	0.3377	0.2156
Plasmodium vivax	tubulin beta chain, putative	0.0362	0.7596	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0235	0.3377	0.4445
Brugia malayi	Tubulin alpha-2 chain	0.0235	0.3377	0.2156
Schistosoma mansoni	alpha tubulin	0.0235	0.3377	0.2156
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Trypanosoma cruzi	beta tubulin, putative	0.0362	0.7596	1
Loa Loa (eye worm)	tubulin alpha chain	0.0235	0.3377	0.3377
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0434	1	1
Leishmania major	beta tubulin	0.0362	0.7596	1
Trypanosoma brucei	alpha tubulin	0.0235	0.3377	0.3015
Plasmodium falciparum	alpha tubulin 2	0.0235	0.3377	0.3015
Echinococcus granulosus	tubulin alpha chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	tubulin alpha chain	0.0235	0.3377	0.2156
Echinococcus granulosus	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Echinococcus multilocularis	tubulin alpha 3 chain	0.0235	0.3377	0.2156
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Schistosoma mansoni	alpha tubulin	0.0235	0.3377	0.2156
Leishmania major	beta tubulin	0.0362	0.7596	1
Loa Loa (eye worm)	tubulin alpha 2	0.0157	0.0786	0.0786
Schistosoma mansoni	tubulin subunit alpha	0.0235	0.3377	0.2156
Loa Loa (eye worm)	beta-tubulin	0.0362	0.7596	0.7596
Echinococcus granulosus	beta tubulin	0.0362	0.7596	0.7153
Entamoeba histolytica	tubulin family protein	0.0362	0.7596	1
Trypanosoma brucei	alpha tubulin	0.0235	0.3377	0.3015
Trichomonas vaginalis	tubulin beta chain, putative	0.0235	0.3377	0.4445
Trichomonas vaginalis	tubulin gamma chain, putative	0.0362	0.7596	1
Echinococcus granulosus	tubulin alpha chain	0.0235	0.3377	0.2156
Leishmania major	beta tubulin	0.0362	0.7596	1
Echinococcus multilocularis	tubulin alpha chain	0.0235	0.3377	0.2156
Brugia malayi	Tubulin alpha chain	0.0235	0.3377	0.2156
Echinococcus granulosus	tubulin beta 4A class IVa	0.0362	0.7596	0.7153
Echinococcus granulosus	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Echinococcus multilocularis	Tubulin beta 2C chain	0.0362	0.7596	0.7153
Trypanosoma brucei	alpha tubulin	0.0235	0.3377	0.3015
Schistosoma mansoni	tubulin subunit beta	0.0362	0.7596	0.7153
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Leishmania major	beta tubulin	0.0362	0.7596	1
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Brugia malayi	tubulin alpha-2 chain	0.0235	0.3377	0.2156
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0434	1	1
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Trypanosoma brucei	alpha tubulin	0.0235	0.3377	0.3015
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0235	0.3377	0.2156
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0434	1	1
Leishmania major	alpha tubulin	0.0235	0.3377	0.3015
Leishmania major	beta tubulin	0.0362	0.7596	1
Schistosoma mansoni	tubulin subunit alpha	0.0235	0.3377	0.2156
Trypanosoma cruzi	alpha tubulin, putative	0.0235	0.3377	0.3015

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 31 nM	Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay	ChEMBL.	22189136
IC50 (binding)	= 620 nM	Inhibition of TCPTP	ChEMBL.	22189136

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: CHEMBL1938819

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 1590363