Detailed information for compound 268554

Basic information

Technical information
  • TDR Targets ID: 268554
  • Name: 2-[4-[2-[(4-hydroxy-4-oxobutanoyl)amino]-3-(n aphthalen-1-ylmethylamino)-3-oxopropyl]phenox y]propanedioic acid
  • MW: 522.503 | Formula: C27H26N2O9
  • H donors: 5 H acceptors: 8 LogP: 2.41 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(C(=O)NCc1cccc2c1cccc2)Cc1ccc(cc1)OC(C(=O)O)C(=O)O)CCC(=O)O
  • InChi: 1S/C27H26N2O9/c30-22(12-13-23(31)32)29-21(14-16-8-10-19(11-9-16)38-24(26(34)35)27(36)37)25(33)28-15-18-6-3-5-17-4-1-2-7-20(17)18/h1-11,21,24H,12-15H2,(H,28,33)(H,29,30)(H,31,32)(H,34,35)(H,36,37)
  • InChiKey: LOIHEOLZRPECHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-(1-naphthylmethylamino)-3-oxo-propyl]phenoxy]propanedioic acid
  • 2-[4-[2-[(4-hydroxy-1,4-dioxobutyl)amino]-3-(1-naphthalenylmethylamino)-3-oxopropyl]phenoxy]propanedioic acid
  • 2-[4-[2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-(naphthalen-1-ylmethylamino)-3-oxo-propyl]phenoxy]propanedioic acid
  • 2-[4-[2-[(4-hydroxy-4-keto-butanoyl)amino]-3-keto-3-(1-naphthylmethylamino)propyl]phenoxy]malonic acid
  • 2-[4-[2-[(4-hydroxy-1,4-dioxobutyl)amino]-3-(1-naphthylmethylamino)-3-oxopropyl]phenoxy]propanedioic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0464 0.192 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0948 0.7315 0.7523
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1189 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0464 0.192 0.1853
Schistosoma mansoni dihydroorotate dehydrogenase 0.1189 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0512 0.2448 0.2407
Schistosoma mansoni tyrosine kinase 0.0502 0.2336 0.2214
Echinococcus granulosus epidermal growth factor receptor 0.0948 0.7315 0.7523
Schistosoma mansoni tyrosine kinase 0.0502 0.2336 0.2214
Echinococcus granulosus epidermal growth factor receptor 0.0512 0.2448 0.2407
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1189 1 1
Schistosoma mansoni tyrosine kinase 0.0512 0.2448 0.2327
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1189 1 0.5
Echinococcus multilocularis insulin receptor 0.0306 0.0157 0.0163
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0464 0.192 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0948 0.7315 0.7563
Echinococcus multilocularis tyrosine protein kinase Abl 0.0472 0.2007 0.2075
Echinococcus multilocularis epidermal growth factor receptor 0.0512 0.2448 0.2531
Schistosoma mansoni tyrosine kinase 0.0512 0.2448 0.2327
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0464 0.192 0.5
Echinococcus granulosus tyrosine protein kinase ABL1 0.116 0.9673 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0464 0.192 0.1791
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1189 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.07 0.4547 0.446
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1189 1 1
Loa Loa (eye worm) hypothetical protein 0.0443 0.1686 0.1606
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0464 0.192 0.1985
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0464 0.192 0.5
Leishmania major dihydroorotate dehydrogenase 0.1189 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0464 0.192 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1189 1 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0472 0.2007 0.1879
Loa Loa (eye worm) TK/ABL protein kinase 0.116 0.9673 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0464 0.192 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.116 0.9673 1
Schistosoma mansoni tyrosine kinase 0.0948 0.7315 0.7273
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0464 0.192 0.1853
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0306 0.0157 0.0163
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0464 0.192 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1189 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.1189 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1189 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1189 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1189 1 0.5
Schistosoma mansoni tyrosine kinase 0.1143 0.9488 0.948
Brugia malayi Furin-like cysteine rich region family protein 0.0948 0.7315 0.7273
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1189 1 0.5
Schistosoma mansoni tyrosine kinase 0.0502 0.2336 0.2214
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0464 0.192 0.1985

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 10 % Percent inhibition of Protein-tyrosine phosphatase Lar assayed at 100 microM ChEMBL. 11806712
Inhibition (binding) = 10 % Percent inhibition of Protein-tyrosine phosphatase Lar assayed at 100 microM ChEMBL. 11806712
Inhibition (binding) = 12 % Percent inhibition of Tyrosine phosphatase SHP2 SH2 domain containing PTP involved in insulin microM ChEMBL. 11806712
Inhibition (binding) = 12 % Percent inhibition of Tyrosine phosphatase SHP2 SH2 domain containing PTP involved in insulin microM ChEMBL. 11806712
Inhibition (binding) = 61 % Percent inhibition of Protein-tyrosine phosphatase 1 (PTP) assayed at 100 microM ChEMBL. 11806712
Inhibition (binding) = 61 % Percent inhibition of Protein-tyrosine phosphatase 1 (PTP) assayed at 100 microM ChEMBL. 11806712

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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