Detailed information for compound 247314

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.171 | Formula: C11H19IO3
  • H donors: 0 H acceptors: 0 LogP: 3.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ICC1(C)OOC2(C[C@@H](C1)CCC2)OC
  • InChi: 1S/C11H19IO3/c1-10(8-12)6-9-4-3-5-11(7-9,13-2)15-14-10/h9H,3-8H2,1-2H3/t9-,10?,11?/m1/s1
  • InChiKey: YGVVYQRWFQFZLS-KPPDAEKUSA-N  

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 brucei DNA topoisomerase ii 0.0273368 0.440612 1
Schistosoma mansoni DNA topoisomerase II 0.0194687 0.264632 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0194687 0.264632 0.055916
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0194687 0.264632 0.5
Brugia malayi Probable DNA topoisomerase II 0.0194687 0.264632 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0175214 0.221078 0.5
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0175214 0.221078 0.5
Plasmodium vivax DNA gyrase subunit A, putative 0.0523471 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0194687 0.264632 0.0377681
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0273368 0.440612 1
Chlamydia trachomatis DNA gyrase subunit B 0.0297498 0.494583 0.258263
Plasmodium vivax DNA gyrase subunit B, putative 0.0297498 0.494583 0.312701
Loa Loa (eye worm) TOPoisomerase family member 0.0194687 0.264632 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0194687 0.264632 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0194687 0.264632 0.5
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0220974 0.323428 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0523471 1 1
Plasmodium falciparum DNA gyrase subunit A 0.0523471 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0523471 1 1
Loa Loa (eye worm) hypothetical protein 0.0107305 0.0691912 0.261462
Mycobacterium ulcerans DNA gyrase subunit A 0.0523471 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0194687 0.264632 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0297498 0.494583 0.351132
Trichomonas vaginalis DNA topoisomerase II, putative 0.0194687 0.264632 0.5
Loa Loa (eye worm) hypothetical protein 0.0107305 0.0691912 0.261462
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0175214 0.221078 0.5
Chlamydia trachomatis DNA gyrase subunit A 0.0523471 1 1
Giardia lamblia DNA topoisomerase II 0.0182956 0.238394 0.5
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0523471 1 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0523471 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0194687 0.264632 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0273368 0.440612 1
Leishmania major mitochondrial DNA topoisomerase II 0.0273368 0.440612 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.5 uM In vitro antimalarial activity against plasmodium falciparum ChEMBL. 12361400
EC50 (functional) = 2.5 uM In vitro antimalarial activity against plasmodium falciparum ChEMBL. 12361400
EC50 (ADMET) > 80 uM Effective concentration against mouse mammary FM3A cells ChEMBL. 12361400
EC50 (ADMET) > 80 uM Effective concentration against mouse mammary FM3A cells ChEMBL. 12361400
Inhibition (ADMET) = 6 % Percent inhibition of growth against mouse mammary FM3A cells ChEMBL. 12361400
Inhibition (ADMET) = 6 % Percent inhibition of growth against mouse mammary FM3A cells ChEMBL. 12361400
Selectivity (functional) > 32 Selectivity of the compound as the ratio of EC50 value for FM3A cells to that of P. falciparum. ChEMBL. 12361400

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 12361400

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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