Detailed information for compound 922304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 656.427 | Formula: C31H21IN4O5
  • H donors: 4 H acceptors: 6 LogP: 5.82 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)c1cccc(c1)NC(=O)C(=O)Nc1cccc(c1)c1n(C)c2c(c1I)cc(c(c2)O)C(=O)O
  • InChi: 1S/C31H21IN4O5/c1-36-25-15-26(37)24(31(40)41)14-23(25)27(32)28(36)20-5-3-7-22(13-20)35-30(39)29(38)34-21-6-2-4-19(12-21)18-10-8-17(16-33)9-11-18/h2-15,37H,1H3,(H,34,38)(H,35,39)(H,40,41)
  • InChiKey: KRYBHQBUWQPDQQ-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 mansoni protein tyrosine phosphatase n11 (shp2) 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
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_130331 All targets in OG5_130331
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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 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
Loa Loa (eye worm) protein-tyrosine phosphatase 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
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0886 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0886 1 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0143 0 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0143 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0143 0 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0886 1 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0143 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0886 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0886 1 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0886 1 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0213 0.0947 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0143 0 0.5
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0143 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0143 0 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0886 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.42 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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