TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.512 | Formula: C26H20N2O5S
H donors: 3 H acceptors: 5 LogP: 4.93 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C2=C(CC=CC2)C(=O)c2c1c(ccc2Nc1ccccc1)Nc1ccc(cc1)S(=O)(=O)O
InChi: 1S/C26H20N2O5S/c29-25-19-8-4-5-9-20(19)26(30)24-22(28-17-10-12-18(13-11-17)34(31,32)33)15-14-21(23(24)25)27-16-6-2-1-3-7-16/h1-7,10-15,27-28H,8-9H2,(H,31,32,33)
InChiKey: SDESBZMPZFKGQZ-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, receptor type, A	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132503	All targets in OG5_132503
Brugia malayi	Protein-tyrosine 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
Onchocerca volvulus		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
Echinococcus granulosus	receptor type tyrosine protein phosphatase	Get druggable targets OG5_132665	All targets in OG5_132665
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
Echinococcus granulosus	receptor type tyrosine protein phosphatase	Get druggable targets OG5_132665	All targets in OG5_132665
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	Get druggable targets OG5_132665	All targets in OG5_132665

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	protein tyrosine phosphatase, receptor type, A	802 aa	657 aa	31.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0056	0.269
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0008	0.0036
Entamoeba histolytica	fatty acid elongase, putative	0.0441	0.1197	1
Entamoeba histolytica	fatty acid elongase, putative	0.0441	0.1197	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0008	0.0371
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.3398	1	1
Echinococcus multilocularis	geminin	0.0185	0.0433	0.19
Echinococcus multilocularis	microtubule associated protein 2	0.0804	0.2278	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0002	0.007
Leishmania major	hypothetical protein, conserved	0.0042	0.0008	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.0152	0.7383
Schistosoma mansoni	hypothetical protein	0.004	0.0002	0.0007
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0008	0.5
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0008	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0008	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0504	0.1383	0.6072
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.3398	1	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0056	0.269
Schistosoma mansoni	hypothetical protein	0.0185	0.0433	0.19
Echinococcus granulosus	neuropeptide receptor A26	0.0504	0.1383	0.6072
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0008	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.3398	1	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0504	0.1383	0.6072
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0205	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0056	0.2533
Brugia malayi	beta-lactamase family protein	0.0042	0.0008	0.0371
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0008	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0605	0.1685	0.74
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0008	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0008	0.0036
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0605	0.1685	0.74
Loa Loa (eye worm)	hypothetical protein	0.009	0.0152	0.7383
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0008	0.0371
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0056	0.2533
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0053	0.2507
Entamoeba histolytica	fatty acid elongase, putative	0.0441	0.1197	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0152	0.7383
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.3398	1	1
Trichomonas vaginalis	esterase, putative	0.0042	0.0008	0.5
Schistosoma mansoni	hypothetical protein	0.0185	0.0433	0.19
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0008	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0008	0.5
Toxoplasma gondii	ABC1 family protein	0.0042	0.0008	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0008	0.0328
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0611	0.1703	0.7475
Brugia malayi	Protein-tyrosine phosphatase	0.0114	0.0222	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Entamoeba histolytica	fatty acid elongase, putative	0.0441	0.1197	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0008	0.0036
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.3398	1	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.3398	1	0.5
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0053	0.2365
Echinococcus granulosus	geminin	0.0185	0.0433	0.19
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.3398	1	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Echinococcus granulosus	neuropeptide s receptor	0.0504	0.1383	0.6072
Entamoeba histolytica	fatty acid elongase, putative	0.0441	0.1197	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0008	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0008	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0008	0.0328
Brugia malayi	beta-lactamase	0.0042	0.0008	0.0371
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0008	0.0328
Echinococcus granulosus	microtubule associated protein 2	0.0804	0.2278	1
Onchocerca volvulus		0.0096	0.0169	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0008	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.0681	0.0674
Schistosoma mansoni	microtubule-associated protein tau	0.0804	0.2278	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= -122 %	Effect on human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at 100 uM at pH 7	ChEMBL.	20538467
Activity (binding)	= -79 %	Effect on human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at 100 uM at pH 5	ChEMBL.	20538467
Activity (binding)	= -65 %	Effect on human cytoplasmic protein tyrosine phosphatase B assessed as change in enzyme activity at 100 uM at pH 5	ChEMBL.	20538467
IC50 (binding)	= 3.6 uM	Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 7	ChEMBL.	20538467
IC50 (binding)	= 4.5 uM	Inhibition of human cytoplasmic protein tyrosine phosphatase B assessed as change in enzyme activity at pH 5	ChEMBL.	20538467
IC50 (binding)	= 5.5 uM	Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 5	ChEMBL.	20538467

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: CHEMBL1254283

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 988780