Detailed information for compound 452166

Basic information

Technical information
  • TDR Targets ID: 452166
  • Name: 5-[[3-(4-aminophenyl)-3-oxopropanoyl]amino]be nzene-1,3-dicarboxylic acid
  • MW: 342.303 | Formula: C17H14N2O6
  • H donors: 4 H acceptors: 6 LogP: 1.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(=O)c1ccc(cc1)N)Nc1cc(cc(c1)C(=O)O)C(=O)O
  • InChi: 1S/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-7H,8,18H2,(H,19,21)(H,22,23)(H,24,25)
  • InChiKey: VCAYPUIFXQPXKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[3-(4-aminophenyl)-3-oxo-propanoyl]amino]benzene-1,3-dicarboxylic acid
  • 5-[[3-(4-aminophenyl)-1,3-dioxopropyl]amino]benzene-1,3-dicarboxylic acid
  • 5-[[3-(4-aminophenyl)-3-keto-propanoyl]amino]isophthalic acid
  • Oprea1_309010
  • 5-[3-(4-Amino-phenyl)-3-oxo-propionylamino]-isophthalic acid
  • STK325036
  • BAS 00004330
  • Oprea1_802482

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
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0931 0.2802 0.2758
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0931 0.2802 0.5
Echinococcus multilocularis thymidine phosphorylase 0.3298 1 1
Schistosoma mansoni hypothetical protein 0.0086 0.0234 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Brugia malayi RNA binding protein 0.0027 0.0055 0.2793
Schistosoma mansoni amidase 0.0075 0.0198 0.8462
Echinococcus granulosus geminin 0.0086 0.0234 0.0234
Echinococcus granulosus fatty acid amide hydrolase 1 0.0075 0.0198 0.0198
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0075 0.0198 0.0198
Schistosoma mansoni tar DNA-binding protein 0.0027 0.0055 0.2363
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0029 0.0061 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0198 1
Schistosoma mansoni aldehyde dehydrogenase 0.0029 0.0061 0.2608
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0931 0.2802 0.2758
Schistosoma mansoni tar DNA-binding protein 0.0027 0.0055 0.2363
Schistosoma mansoni aldehyde dehydrogenase 0.0029 0.0061 0.2608
Echinococcus granulosus tar DNA binding protein 0.0027 0.0055 0.0055
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0029 0.0061 0.0061
Schistosoma mansoni tar DNA-binding protein 0.0027 0.0055 0.2363
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0029 0.0061 0.0061
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.3298 1 1
Onchocerca volvulus 0.0009 0 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.3298 1 1
Echinococcus multilocularis tar DNA binding protein 0.0027 0.0055 0.0055
Brugia malayi RNA recognition motif domain containing protein 0.0027 0.0055 0.2793
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0029 0.0061 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0075 0.0198 0.8462
Schistosoma mansoni tar DNA-binding protein 0.0027 0.0055 0.2363
Schistosoma mansoni hypothetical protein 0.0086 0.0234 1
Schistosoma mansoni tar DNA-binding protein 0.0027 0.0055 0.2363
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0075 0.0198 0.0198
Echinococcus multilocularis geminin 0.0086 0.0234 0.0234
Loa Loa (eye worm) TAR-binding protein 0.0027 0.0055 0.2793
Brugia malayi TAR-binding protein 0.0027 0.0055 0.2793
Brugia malayi amidase 0.0075 0.0198 1
Loa Loa (eye worm) RNA binding protein 0.0027 0.0055 0.2793
Echinococcus granulosus fatty acid amide hydrolase 1 0.0075 0.0198 0.0198
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0027 0.0055 0.2793

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 41 uM Inhibition of HIV1 integrase 3'-end processing activity ChEMBL. 17502148
IC50 (binding) = 41 uM Inhibition of HIV1 integrase 3'-end processing activity ChEMBL. 17502148
IC50 (binding) = 43 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17502148
IC50 (binding) = 43 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17502148

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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