TDR Targets

Basic information

Technical information

TDR Targets ID: 82357
Name: 2-[4-[2-acetamido-3-[(4-nitrophenyl)methylami no]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzo ic acid
MW: 576.554 | Formula: C29H28N4O9
H donors: 4 H acceptors: 9 LogP: 3.4 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCc1cc(ccc1N(c1ccccc1C(=O)O)C(=O)C(=O)O)CC(C(=O)NCc1ccc(cc1)[N+](=O)[O-])NC(=O)C
InChi: 1S/C29H28N4O9/c1-3-20-14-19(10-13-24(20)32(27(36)29(39)40)25-7-5-4-6-22(25)28(37)38)15-23(31-17(2)34)26(35)30-16-18-8-11-21(12-9-18)33(41)42/h4-14,23H,3,15-16H2,1-2H3,(H,30,35)(H,31,34)(H,37,38)(H,39,40)
InChiKey: WHXGPRFBRYTMKY-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

2-[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxo-propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
2-[[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid
2-[4-[2-acetamido-3-keto-3-[(4-nitrobenzyl)amino]propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
2-[[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxopropyl]-2-ethylphenyl]-oxaloamino]benzoic acid
2-[[4-[2-acetamido-3-[(4-nitrophenyl)methylamino]-3-oxo-propyl]-2-ethyl-phenyl]-oxalo-amino]benzoic acid
2-[[4-[2-acetamido-3-keto-3-[(4-nitrobenzyl)amino]propyl]-2-ethyl-phenyl]-oxalo-amino]benzoic acid

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
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
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
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	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
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0434	0.5329	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0281	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0633	0.1187
Schistosoma mansoni	hypothetical protein	0.0364	0.4402	0.8262
Brugia malayi	hypothetical protein	0.0078	0.0596	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0105	0.0197
Brugia malayi	bZIP transcription factor family protein	0.0099	0.0879	0.165
Schistosoma mansoni	hypothetical protein	0.0039	0.0086	0.0161
Brugia malayi	MH2 domain containing protein	0.0257	0.2972	0.5577
Echinococcus multilocularis	expressed conserved protein	0.009	0.0752	0.074
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0105	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0203	0.0381
Loa Loa (eye worm)	pax transcription factor protein 2	0.0284	0.3339	0.6266
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0105	0.0174
Loa Loa (eye worm)	hypothetical protein	0.005	0.0228	0.0427
Schistosoma mansoni	hypothetical protein	0.0039	0.0086	0.0161
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.0281	1
Schistosoma mansoni	hypothetical protein	0.0113	0.1061	0.1991
Echinococcus granulosus	zinc finger transcription factor gli2	0.0299	0.3532	0.662
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0182	0.017
Entamoeba histolytica	heat shock transcription factor, putative	0.0096	0.0838	0.0387
Trypanosoma brucei	PAB1-binding protein , putative	0.0054	0.0281	1
Echinococcus granulosus	expressed conserved protein	0.009	0.0752	0.139
Echinococcus granulosus	jun protein	0.0099	0.0879	0.163
Echinococcus multilocularis	jun protein	0.0099	0.0879	0.0868
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0434	0.5329	0.5323
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.1373	0.2558
Brugia malayi	hypothetical protein	0.0113	0.1061	0.1991
Echinococcus multilocularis	X box binding protein 1	0.0279	0.327	0.3262
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0299	0.3532	0.3524
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0829	0.1555
Leishmania major	hypothetical protein, conserved	0.0054	0.0281	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.0829	0.1535
Onchocerca volvulus		0.0284	0.3339	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.0829	0.0817
Echinococcus multilocularis	geminin	0.0364	0.4402	0.4395
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0034	0.0013	0.0024
Entamoeba histolytica	heat shock transcription factor, putative	0.0096	0.0838	0.0387
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0105	0.5
Brugia malayi	HSF-type DNA-binding domain containing protein	0.0096	0.0838	0.1572
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.1373	0.1362
Plasmodium vivax	ataxin-2 like protein, putative	0.0054	0.0281	1
Brugia malayi	hypothetical protein	0.0035	0.0026	0.0049
Loa Loa (eye worm)	transcription factor SMAD2	0.0257	0.2972	0.5577
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0105	0.0093
Loa Loa (eye worm)	MH2 domain-containing protein	0.0257	0.2972	0.5577
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0113	0.1061	0.105
Schistosoma mansoni	hypothetical protein	0.0039	0.0086	0.0161
Schistosoma mansoni	hypothetical protein	0.0364	0.4402	0.8262
Schistosoma mansoni	patched 1	0.0041	0.0105	0.0197
Entamoeba histolytica	heat shock transcription factor, putative	0.0096	0.0838	0.0387
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0203	0.0381
Brugia malayi	Pax transcription factor protein 2	0.0284	0.3339	0.6266
Toxoplasma gondii	LsmAD domain-containing protein	0.0054	0.0281	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0086	0.0161
Entamoeba histolytica	hypothetical protein	0.0113	0.1061	1
Echinococcus multilocularis	protein patched	0.0041	0.0105	0.0093
Echinococcus granulosus	X box binding protein 1	0.0279	0.327	0.6127
Brugia malayi	isocitrate dehydrogenase	0.0034	0.0013	0.0024
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.0281	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0113	0.1061	0.1972
Brugia malayi	Zinc finger, C2H2 type family protein	0.0299	0.3532	0.6628
Brugia malayi	CHE-14 protein	0.0041	0.0105	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0838	0.1572
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.0281	1
Entamoeba histolytica	hypothetical protein	0.0113	0.1061	1
Echinococcus granulosus	geminin	0.0364	0.4402	0.8258
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0203	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0281	0.0528
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0105	0.0174
Entamoeba histolytica	hypothetical protein	0.0113	0.1061	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0434	0.5329	1
Loa Loa (eye worm)	zinc finger protein	0.0299	0.3532	0.6628
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0434	0.5329	1
Brugia malayi	hypothetical protein	0.0054	0.0281	0.0528
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0848	0.1592
Entamoeba histolytica	hypothetical protein	0.0113	0.1061	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0034	0.0013	0.0024
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0034	0.0013	0.5
Brugia malayi	Isocitrate dehydrogenase	0.0034	0.0013	0.0024
Onchocerca volvulus	Heat shock factor protein 2 homolog	0.0096	0.0838	0.088
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0099	0.0879	0.0868
Schistosoma mansoni	hypothetical protein	0.0279	0.327	0.6137
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0843	0.1583
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.0829	0.1555
Schistosoma mansoni	jun-related protein	0.0081	0.0633	0.1187
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0203	0.0381
Schistosoma mansoni	transcription factor LCR-F1	0.0113	0.1061	0.1991
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0099	0.0879	0.163
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0434	0.5329	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.45 uM	Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)	ChEMBL.	12749891
Ki (binding)	= 0.45 uM	Inhibitory activity tested against T-cell Protein tyrosine phosphatase 2 (TCPTP)	ChEMBL.	12749891
Ki (binding)	= 0.54 uM	Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)	ChEMBL.	12749891
Ki (binding)	= 0.54 uM	Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)	ChEMBL.	12749891

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: CHEMBL55274
PubChem: 23647189

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 82357