Detailed information for compound 202206

Basic information

Technical information
  • TDR Targets ID: 202206
  • Name: 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxyca rbonyl-4-phenylphenoxy)butylamino]-3-oxopropy l]-2-ethyl-N-oxaloanilino]benzoic acid
  • MW: 739.767 | Formula: C40H41N3O11
  • H donors: 5 H acceptors: 9 LogP: 6.13 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cc(ccc1N(c1ccccc1C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCOc1ccc(c(c1C(=O)OC)O)c1ccccc1)NC(=O)C
  • InChi: 1S/C40H41N3O11/c1-4-26-22-25(16-18-31(26)43(37(47)39(50)51)32-15-9-8-14-29(32)38(48)49)23-30(42-24(2)44)36(46)41-20-10-11-21-54-33-19-17-28(27-12-6-5-7-13-27)35(45)34(33)40(52)53-3/h5-9,12-19,22,30,45H,4,10-11,20-21,23H2,1-3H3,(H,41,46)(H,42,44)(H,48,49)(H,50,51)
  • InChiKey: MATPDXBXMLXXPY-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenyl-phenoxy)butylamino]-3-oxo-propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
  • 2-[[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenyl-phenoxy)butylamino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid
  • 2-[4-[2-acetamido-3-[4-(2-carbomethoxy-3-hydroxy-4-phenyl-phenoxy)butylamino]-3-keto-propyl]-2-ethyl-N-oxalo-anilino]benzoic acid
  • 2-[[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenylphenoxy)butylamino]-3-oxopropyl]-2-ethylphenyl]-oxaloamino]benzoic acid
  • 2-[[4-[2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-4-phenyl-phenoxy)butylamino]-3-oxo-propyl]-2-ethyl-phenyl]-oxalo-amino]benzoic acid
  • 2-[[4-[2-acetamido-3-[4-(2-carbomethoxy-3-hydroxy-4-phenyl-phenoxy)butylamino]-3-keto-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, receptor type, A 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
Schistosoma japonicum expressed 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
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 multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type Get druggable targets OG5_132665 All targets in OG5_132665
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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0368 0.4134 0.4134
Brugia malayi Protein kinase domain containing protein 0.0319 0.2946 0.5131
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0368 0.4134 0.7201
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0368 0.4134 0.7201
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0368 0.4134 0.4134
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0368 0.4134 0.7201
Onchocerca volvulus 0.0368 0.4134 1
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Onchocerca volvulus 0.0368 0.4134 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 0.5741 0.5741
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0368 0.4134 0.7201
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0368 0.4134 0.7201
Onchocerca volvulus 0.0368 0.4134 1
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0368 0.4134 0.4134
Loa Loa (eye worm) ACC-1 protein 0.0368 0.4134 0.7201
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0319 0.2946 0.2946
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0319 0.2946 0.2946
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0319 0.2946 0.5131
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0368 0.4134 0.7201
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0368 0.4134 0.7201
Brugia malayi excitatory GABA receptor EXP-1A 0.0368 0.4134 0.7201
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0434 0.5741 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Onchocerca volvulus Putative nachr subunit 0.0368 0.4134 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 0.5741 1
Onchocerca volvulus 0.0368 0.4134 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 0.5741 1
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0368 0.4134 0.7201
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0319 0.2946 0.5131
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0319 0.2946 0.5131
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0368 0.4134 0.7201
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0368 0.4134 0.7201
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0368 0.4134 0.7201
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0368 0.4134 0.7201
Brugia malayi Cation transporter family protein 0.0368 0.4134 0.7201
Brugia malayi Cation transporter family protein 0.0368 0.4134 0.7201
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0368 0.4134 0.4134
Echinococcus granulosus glycine receptor subunit beta 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus granulosus nAChR subunit 0.0368 0.4134 0.4134
Entamoeba histolytica hypothetical protein 0.0198 0 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0368 0.4134 0.4134
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0368 0.4134 0.4134
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0368 0.4134 0.7201
Echinococcus granulosus glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0368 0.4134 0.7201
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0368 0.4134 0.4134
Echinococcus granulosus glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0368 0.4134 0.7201
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Echinococcus multilocularis nAChR subunit 0.0368 0.4134 0.4134
Echinococcus multilocularis glycine receptor subunit beta 0.0368 0.4134 0.4134
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0368 0.4134 0.7201
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Onchocerca volvulus 0.0368 0.4134 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0368 0.4134 0.4134
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0368 0.4134 0.7201
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0368 0.4134 0.4134
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Echinococcus granulosus glycine receptor subunit beta 0.0368 0.4134 0.4134
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Schistosoma mansoni serine/threonine protein kinase 0.0319 0.2946 0.5131
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 0.5741 0.5741
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) LGC-31 protein 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0368 0.4134 0.7201
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0609 1 1
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0368 0.4134 0.7201
Schistosoma mansoni nAChR subunit 0.0368 0.4134 0.7201
Echinococcus multilocularis glycine receptor subunit beta 0.0368 0.4134 0.4134
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0609 1 1
Loa Loa (eye worm) ACC-1 protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0368 0.4134 0.4134
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0368 0.4134 0.7201
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0319 0.2946 0.7126
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Echinococcus granulosus glycine receptor subunit alpha 1 0.0368 0.4134 0.4134
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0368 0.4134 0.4134
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Onchocerca volvulus 0.0368 0.4134 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0368 0.4134 0.4134
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201
Brugia malayi Cation transporter family protein 0.0368 0.4134 0.7201
Loa Loa (eye worm) hypothetical protein 0.0368 0.4134 0.7201

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.56 uM Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined ChEMBL. 12877578
Ki (binding) = 0.56 uM Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined ChEMBL. 12877578
Ki (binding) = 0.84 uM Inhibitory constant against T cell protein tyrosine phosphatase ChEMBL. 12877578
Ki (binding) = 0.84 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

Bibliographic References

1 literature reference was collected for this gene.

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