Detailed information for compound 187435

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.188 | Formula: C21H18I2N2O4
  • H donors: 3 H acceptors: 4 LogP: 1.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)Cc1ccncc1)O)N
  • InChi: 1S/C21H18I2N2O4/c22-16-8-13(10-18(24)21(27)28)9-17(23)20(16)29-15-1-2-19(26)14(11-15)7-12-3-5-25-6-4-12/h1-6,8-9,11,18,26H,7,10,24H2,(H,27,28)/t18-/m0/s1
  • InChiKey: VMWHEHPWJPMLMH-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni nardilysin (M16 family) 0.0263 1 1
Echinococcus granulosus nardilysin 0.0263 1 1
Echinococcus granulosus 3'partial|nardilysin 0.0263 1 1
Trypanosoma cruzi peptidase, putative 0.0263 1 0.5
Toxoplasma gondii peptidase M16 inactive domain-containing protein 0.016 0.3501 0.3501
Toxoplasma gondii toxolysin TLN4 0.0117 0.0849 0.0849
Toxoplasma gondii insulysin, putative 0.025 0.9151 0.9151
Echinococcus multilocularis insulin degrading enzyme 0.0263 1 1
Schistosoma mansoni nardilysin (M16 family) 0.0263 1 1
Toxoplasma gondii rhoptry metalloprotease toxolysin TLN1 0.0263 1 1
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0263 0.996 0.996
Schistosoma mansoni insulysin (M16 family) 0.0147 0.2692 0.2692
Loa Loa (eye worm) insulin-degrading enzyme 0.0263 1 0.5
Schistosoma mansoni insulysin unit 3 (M16 family) 0.0263 0.996 0.996
Toxoplasma gondii sporozoite developmental protein 0.0263 1 1
Echinococcus multilocularis nardilysin 0.0263 1 1
Leishmania major phosphoglycan beta 1,3 galactosyltransferase 5 0.0263 1 0.5
Chlamydia trachomatis insulinase family protease III 0.0263 1 0.5
Echinococcus multilocularis nardilysin 0.0263 1 1
Trypanosoma brucei peptidase, putative 0.0263 1 0.5
Echinococcus granulosus insulin degrading enzyme 0.0263 1 1
Trypanosoma cruzi peptidase, putative 0.0263 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 4.38 Selectivity ratio of ID50 in liver and heart ChEMBL. 2913295
Relative ED50 (functional) 0 Potency of the compound for induction of GPDH(mitochondrialcytochrome C 3-phosphoglycerate oxidoreductase) was measured 48 hr after single im injection relative to T3 in liver; LM=low maximal response after 2 daily doses of 50 mg/kg ChEMBL. 2913295
Relative ED50 (functional) 0 Potency of the compound for induction of GPDH(mitochondrialcytochrome C 3-phosphoglycerate oxidoreductase) was measured 48 hr after single im injection relative to T3 in heart; LM=low maximal response after 2 daily doses of 50 mg/kg ChEMBL. 2913295
Relative IC50 (binding) = 8.5 Binding affinity to the thyroid hormone receptor was determined in vitro in isolated nuclei of rat liver relative to 3,5,3' triiodothyronine ChEMBL. 2913295
Relative IC50 (binding) = 15 Binding affinity to thyroid hormone receptor beta, relative to 3,5,3' triiodothyronine receptor, in isolated nuclei of heart ChEMBL. 2913295
Relative ID50 (binding) = 1.6 In vivo binding affinity for 3,5,3'' triiodothyronine receptor of heart nuclei 1 hr after intravenous administration ChEMBL. 2913295
Relative ID50 (binding) = 7 In vivo binding affinity for 3,5,3' triiodothyronine receptor of liver nuclei 1 hour after intravenous administration ChEMBL. 2913295

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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