Detailed information for compound 1099716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 608.424 | Formula: C29H25IN2O5
  • H donors: 1 H acceptors: 4 LogP: 7.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](Oc1ccc(cc1)I)Cc1ccc2c(c1)nc(o2)CCCc1nc(oc1C)c1ccccc1
  • InChi: 1S/C29H25IN2O5/c1-18-23(32-28(35-18)20-6-3-2-4-7-20)8-5-9-27-31-24-16-19(10-15-25(24)37-27)17-26(29(33)34)36-22-13-11-21(30)12-14-22/h2-4,6-7,10-16,26H,5,8-9,17H2,1H3,(H,33,34)/t26-/m0/s1
  • InChiKey: XZULLPPZXXUMMH-SANMLTNESA-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
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 1 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0055 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 1 1
Trypanosoma brucei protein kinase, putative 0.0055 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0055 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0055 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0055 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0055 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 11303 after 24 hrs by NCCLS M7-A6 broth dilution method ChEMBL. 21641699
MIC (functional) > 200 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 after 24 hrs by NCCLS M38-P broth dilution method ChEMBL. 21641699

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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