Detailed information for compound 1780879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 553.608 | Formula: C31H31N5O5
  • H donors: 2 H acceptors: 5 LogP: 3.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCn1c(=O)c(cc2c1ccc(c2)C)C1C(=C(N)N(C2=C1C(=O)CCC2)NC(=O)c1ccncc1)C(=O)OCC
  • InChi: 1S/C31H31N5O5/c1-4-15-35-22-10-9-18(3)16-20(22)17-21(30(35)39)25-26-23(7-6-8-24(26)37)36(28(32)27(25)31(40)41-5-2)34-29(38)19-11-13-33-14-12-19/h4,9-14,16-17,25H,1,5-8,15,32H2,2-3H3,(H,34,38)
  • InChiKey: JHRYNUYKSDABIU-UHFFFAOYSA-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 cruzi DNA topoisomerase II, putative 0.0476 0.1113 0.205
Echinococcus granulosus dihydrofolate reductase 0.02 0.001 0.0054
Trypanosoma cruzi DNA topoisomerase II, putative 0.0476 0.1113 0.205
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1526 0.5324 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0673 0.1906 1
Plasmodium vivax DNA topoisomerase II, putative 0.0673 0.1906 0.1906
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.02 0.001 0.001
Leishmania major DNA topoisomerase ii 0.0476 0.1113 0.205
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.02 0.001 0.0038
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0673 0.1906 1
Chlamydia trachomatis DNA gyrase subunit B 0.1813 0.6473 0.6473
Toxoplasma gondii DNA topoisomerase 2, putative 0.0673 0.1906 0.3579
Schistosoma mansoni DNA topoisomerase II 0.0673 0.1906 1
Chlamydia trachomatis DNA gyrase subunit A 0.026 0.0251 0.0251
Leishmania major mitochondrial DNA topoisomerase II 0.1553 0.5432 1
Brugia malayi Probable DNA topoisomerase II 0.0673 0.1906 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0476 0.1113 0.205
Echinococcus multilocularis dihydrofolate reductase 0.02 0.001 0.0054
Entamoeba histolytica DNA topoisomerase II, putative 0.0673 0.1906 1
Plasmodium vivax DNA gyrase subunit A, putative 0.026 0.0251 0.0251
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0673 0.1906 1
Loa Loa (eye worm) hypothetical protein 0.0449 0.1005 0.5274
Chlamydia trachomatis dihydrofolate reductase 0.02 0.001 0.001
Plasmodium vivax DNA gyrase subunit B, putative 0.2693 1 1
Plasmodium falciparum DNA gyrase subunit A 0.026 0.0251 0.0251
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0673 0.1906 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.026 0.0251 0.0472
Trichomonas vaginalis DNA topoisomerase II, putative 0.0673 0.1906 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.026 0.0251 0.0251
Plasmodium falciparum DNA topoisomerase 2 0.0673 0.1906 0.1906
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2693 1 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.026 0.0251 0.0241
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0476 0.1113 0.205
Schistosoma mansoni dihydrofolate reductase 0.02 0.001 0.0054
Trypanosoma brucei DNA topoisomerase ii 0.1553 0.5432 1
Loa Loa (eye worm) TOPoisomerase family member 0.0673 0.1906 1
Mycobacterium ulcerans DNA gyrase subunit A 0.026 0.0251 0.0251
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0673 0.1906 1
Brugia malayi dihydrofolate reductase family protein 0.02 0.001 0.0054
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2693 1 1
Loa Loa (eye worm) hypothetical protein 0.0449 0.1005 0.5274
Brugia malayi Dihydrofolate reductase 0.02 0.001 0.0054
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0673 0.1906 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.026 0.0251 0.0251
Giardia lamblia DNA topoisomerase II 0.0586 0.1558 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1553 0.5432 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0673 0.1906 1
Loa Loa (eye worm) dihydrofolate reductase 0.02 0.001 0.0054
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.088 0.2735 1
Plasmodium falciparum DNA gyrase subunit B 0.2693 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1553 0.5432 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.2693 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.2693 1 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 23 % Antituberculosis activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 250 ug/ml after 12 to 28 days by Lowenstein-Jensen method relative to control ChEMBL. 23747804
MIC (functional) = 500 ug ml-1 Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition by broth microdilution method ChEMBL. 23747804
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition by broth microdilution method ChEMBL. 23747804

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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