Detailed information for compound 1799505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 582.485 | Formula: C29H32BrN3O5
  • H donors: 2 H acceptors: 2 LogP: 4.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN[C@H](C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c2ccc(c3)Br)c2c(OC31CCOCC3)cccc2)C
  • InChi: 1S/C29H32BrN3O5/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)/t18-,26+/m0/s1
  • InChiKey: VUTQKGLPLFESJM-HFJWLAOPSA-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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase No references

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
Plasmodium vivax heat shock protein 86, putative 0.0045 0.0621 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.1621 0.1066
Loa Loa (eye worm) hypothetical protein 0.0065 0.1621 0.1066
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.024 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.022 0.9068 0.9006
Trypanosoma cruzi Heat shock protein 83, putative 0.0045 0.0621 0.0621
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.1621 0.1066
Loa Loa (eye worm) hypothetical protein 0.0065 0.1621 0.1066
Schistosoma mansoni pyruvate dehydrogenase 0.024 1 1
Onchocerca volvulus 0.0065 0.1621 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.024 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0045 0.0621 0.0621
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0082 0.2401 0.6564
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.1621 0.1066
Entamoeba histolytica heat shock protein 90, putative 0.0045 0.0621 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 0.1621 0.1066
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.1621 0.1066
Plasmodium falciparum heat shock protein 90 0.0045 0.0621 1
Loa Loa (eye worm) hypothetical protein 0.024 1 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0082 0.2401 0.2401
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.024 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0101 0.3333 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.1621 0.1066
Onchocerca volvulus Deterin homolog 0.0065 0.1621 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.024 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.1621 0.1066
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0082 0.2401 0.1898
Trichomonas vaginalis heat shock protein, putative 0.0045 0.0621 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0045 0.0621 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.024 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0621 0.0621
Plasmodium vivax endoplasmin, putative 0.0045 0.0621 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.024 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0621 0.0621
Entamoeba histolytica heat shock protein 90, putative 0.0045 0.0621 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.1621 0.1066
Schistosoma mansoni pyruvate dehydrogenase 0.022 0.9068 0.9006
Trypanosoma cruzi heat shock protein 85, putative 0.0045 0.0621 0.0621
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0082 0.2401 0.1898
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.1621 0.1066

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 65 nM TR-FRET Assay BINDINGDB. No reference
IC50 (binding) = 22900 nM TR-FRET Assay BINDINGDB. No reference
IC50 (binding) = 23465 nM TR-FRET Assay BINDINGDB. No reference
IC50 (binding) = 26230 nM TR-FRET Assay BINDINGDB. No reference

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

No literature references available for this target.

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