TDR Targets

Basic information

Technical information

TDR Targets ID: 202218
Name: 2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloani lino)-3-ethylphenyl]propanoyl]amino]butoxy]-6 -hydroxybenzoic acid
MW: 649.644 | Formula: C33H35N3O11
H donors: 6 H acceptors: 10 LogP: 4.18 Rotable bonds: 19
Rule of 5 violations (Lipinski): 3
SMILES: CCc1cc(ccc1N(c1ccccc1C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCOc1cccc(c1C(=O)O)O)NC(=O)C
InChi: 1S/C33H35N3O11/c1-3-21-17-20(13-14-24(21)36(30(40)33(45)46)25-10-5-4-9-22(25)31(41)42)18-23(35-19(2)37)29(39)34-15-6-7-16-47-27-12-8-11-26(38)28(27)32(43)44/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,34,39)(H,35,37)(H,41,42)(H,43,44)(H,45,46)
InChiKey: HMUGMCSGKHKDGY-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-(2-carboxy-N-oxalo-anilino)-3-ethyl-phenyl]propanoyl]amino]butoxy]-6-hydroxy-benzoic acid
2-[4-[[2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)-3-ethylphenyl]-1-oxopropyl]amino]butoxy]-6-hydroxybenzoic acid
2-[4-[[2-acetamido-3-[4-[carboxycarbonyl-(2-carboxyphenyl)amino]-3-ethyl-phenyl]propanoyl]amino]butoxy]-6-hydroxy-benzoic acid
2-[4-[[2-acetamido-3-[4-[(2-carboxyphenyl)-oxaloamino]-3-ethylphenyl]propanoyl]amino]butoxy]-6-hydroxybenzoic acid
2-[4-[[2-acetamido-3-[4-[(2-carboxyphenyl)-oxalo-amino]-3-ethyl-phenyl]propanoyl]amino]butoxy]-6-hydroxy-benzoic acid
2-[4-[[2-acetamido-3-[4-[(2-carboxyphenyl)-oxaloamino]-3-ethylphenyl]-1-oxopropyl]amino]butoxy]-6-hydroxybenzoic acid

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, non-receptor type 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	Get druggable targets OG5_132665	All targets in OG5_132665
Loa Loa (eye worm)	protein-tyrosine phosphatase	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
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	receptor type tyrosine protein phosphatase	Get druggable targets OG5_132665	All targets in OG5_132665
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	receptor type tyrosine protein phosphatase	Get druggable targets OG5_132665	All targets in OG5_132665
Schistosoma japonicum	expressed protein	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

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
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.006	0.0479	0.0479
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.006	0.0479	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.006	0.0479	0.0687
Onchocerca volvulus	Putative nachr subunit	0.006	0.0479	0.1445
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.006	0.0479	0.0687
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0434	0.6967	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.006	0.0479	0.0479
Loa Loa (eye worm)	ACC-1 protein	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus granulosus	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Onchocerca volvulus	Nischarin homolog	0.0223	0.3311	1
Echinococcus granulosus	glycine receptor subunit beta	0.006	0.0479	0.0479
Brugia malayi	excitatory GABA receptor EXP-1A	0.006	0.0479	0.0687
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.006	0.0479	0.0479
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Brugia malayi	Cation transporter family protein	0.006	0.0479	0.0687
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.006	0.0479	0.0687
Entamoeba histolytica	hypothetical protein	0.0032	0	0.5
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0434	0.6967	0.6967
Echinococcus granulosus	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.006	0.0479	0.0479
Echinococcus multilocularis	glycine receptor subunit beta	0.006	0.0479	0.0479
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0434	0.6967	0.6967
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0434	0.6967	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.006	0.0479	0.0479
Brugia malayi	hypothetical protein	0.0223	0.3311	0.4753
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	ACC-1 protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus granulosus	nischarin	0.0229	0.3404	0.3404
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	LGC-31 protein	0.006	0.0479	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.006	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.006	0.0479	0.0687
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.006	0.0479	0.0687
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.006	0.0479	0.0479
Echinococcus granulosus	glycine receptor subunit beta	0.006	0.0479	0.0479
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Echinococcus granulosus	nAChR subunit	0.006	0.0479	0.0479
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.006	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.006	0.0479	0.0479
Brugia malayi	Cation transporter family protein	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.006	0.0479	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.006	0.0479	0.0479
Brugia malayi	Cation transporter family protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus multilocularis	nischarin	0.0229	0.3404	0.3404
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.006	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0434	0.6967	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0609	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.006	0.0479	0.0479
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.006	0.0479	0.0687
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0609	1	1
Echinococcus multilocularis	nAChR subunit	0.006	0.0479	0.0479
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Loa Loa (eye worm)	hypothetical protein	0.006	0.0479	0.0687
Schistosoma mansoni	nAChR subunit	0.006	0.0479	0.0687
Echinococcus granulosus	glycine receptor subunit alpha 1	0.006	0.0479	0.0479
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.006	0.0479	0.0479
Echinococcus multilocularis	glycine receptor subunit beta	0.006	0.0479	0.0479
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.006	0.0479	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.006	0.0479	0.0479
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.006	0.0479	0.0479
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.006	0.0479	0.0687
Onchocerca volvulus		0.006	0.0479	0.1445
Loa Loa (eye worm)	hypothetical protein	0.0223	0.3311	0.4753
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.006	0.0479	0.0687

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.5	Inhibition of PTP1B	ChEMBL.	19385614
Ki (binding)	= 0.042 uM	Binding affinity for Protein-tyrosine phosphatase 1B	ChEMBL.	15214773
Ki (binding)	= 0.042 uM	Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined	ChEMBL.	12877578
Ki (binding)	= 0.042 uM	Binding affinity for Protein-tyrosine phosphatase 1B	ChEMBL.	15214773
Ki (binding)	= 0.042 uM	Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined	ChEMBL.	12877578
Ki (binding)	= 0.073 uM	Inhibitory constant against T cell protein tyrosine phosphatase	ChEMBL.	12877578
Ki (binding)	= 0.073 uM	Inhibitory constant against T cell protein tyrosine phosphatase	ChEMBL.	12877578

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: CHEMBL117699
PubChem: 11093509

Bibliographic References

3 literature references were 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 202218