Detailed information for compound 922681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.383 | Formula: C27H20IN5O5
  • H donors: 4 H acceptors: 6 LogP: 4.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(=O)Nc1ccc(cc1)n1ccnc1)Nc1cccc(c1)c1n(C)c2c(c1I)cc(c(c2)O)C(=O)O
  • InChi: 1S/C27H20IN5O5/c1-32-21-13-22(34)20(27(37)38)12-19(21)23(28)24(32)15-3-2-4-17(11-15)31-26(36)25(35)30-16-5-7-18(8-6-16)33-10-9-29-14-33/h2-14,34H,1H3,(H,30,35)(H,31,36)(H,37,38)
  • InChiKey: RKIMISXMQOTENZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07293 protein tyrosine phosphatase, non-receptor type 11, putative Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum IPR000242,Tyrosine specific protein phosphatase,domain-containing Get druggable targets OG5_130331 All targets in OG5_130331
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
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 conserved hypothetical protein 0.0075 0 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.047 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0143 0.1722 0.1722
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0143 0.1722 0.1722
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.047 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0075 0 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0075 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0143 0.1722 0.1722
Trypanosoma brucei glutaminyl cyclase, putative 0.0075 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0143 0.1722 0.1722
Trypanosoma cruzi glutaminyl cyclase, putative 0.0075 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0143 0.1722 0.1722
Mycobacterium ulcerans hypothetical protein 0.0075 0 0.5
Leishmania major hypothetical protein, conserved 0.0075 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.047 1 1
Mycobacterium tuberculosis Conserved protein 0.0075 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0143 0.1722 0.1722
Toxoplasma gondii hypothetical protein 0.0075 0 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0075 0 0.5
Loa Loa (eye worm) hypothetical protein 0.047 1 1
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0075 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0075 0 0.5
Leishmania major glutaminyl cyclase, putative 0.0075 0 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.047 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0143 0.1722 0.1722

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.49 uM Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry ChEMBL. 25003231

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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