Detailed information for compound 1779549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.533 | Formula: C25H31N3O2
  • H donors: 0 H acceptors: 1 LogP: 4.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1ccc(cc1)c1cc(OCCN2CCN(CC2)C)c2c(n1)cccc2
  • InChi: 1S/C25H31N3O2/c1-3-17-29-21-10-8-20(9-11-21)24-19-25(22-6-4-5-7-23(22)26-24)30-18-16-28-14-12-27(2)13-15-28/h4-11,19H,3,12-18H2,1-2H3
  • InChiKey: UMSINTKYESFRGS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Staphylococcus aureus Quinolone resistance protein norA Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_134723 All targets in OG5_134723

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi hypothetical protein, conserved Quinolone resistance protein norA   388 aa 393 aa 21.4 %
Brugia malayi Major Facilitator Superfamily protein Quinolone resistance protein norA   388 aa 367 aa 22.6 %
Schistosoma mansoni drug efflux protein-related Quinolone resistance protein norA   388 aa 322 aa 22.1 %
Entamoeba histolytica transporter, major facilitator family Quinolone resistance protein norA   388 aa 373 aa 21.2 %
Dictyostelium discoideum hypothetical protein Quinolone resistance protein norA   388 aa 425 aa 21.6 %
Onchocerca volvulus Quinolone resistance protein norA   388 aa 377 aa 21.0 %
Schistosoma japonicum Hippocampus abundant transcript 1 protein, putative Quinolone resistance protein norA   388 aa 322 aa 22.7 %
Drosophila melanogaster CG11537 gene product from transcript CG11537-RB Quinolone resistance protein norA   388 aa 366 aa 22.7 %
Mycobacterium tuberculosis Integral membrane drug efflux protein Stp Quinolone resistance protein norA   388 aa 420 aa 21.7 %
Mycobacterium ulcerans integral membrane transport protein Quinolone resistance protein norA   388 aa 406 aa 22.4 %
Trypanosoma cruzi hypothetical protein, conserved Quinolone resistance protein norA   388 aa 393 aa 21.1 %
Mycobacterium tuberculosis Probable conserved integral membrane protein Quinolone resistance protein norA   388 aa 381 aa 22.0 %
Loa Loa (eye worm) hippocampus abundant transcript 1a Quinolone resistance protein norA   388 aa 361 aa 20.2 %
Trypanosoma congolense transporter, putative Quinolone resistance protein norA   388 aa 382 aa 22.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glycogen phosphorylase, putative 0.0836 0.2577 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0629 0.1747 0.6778
Echinococcus multilocularis Glycosyl transferase, family 35 0.0836 0.2577 1
Leishmania major DNA topoisomerase ii 0.0436 0.0977 0.1791
Schistosoma mansoni glycogen phosphorylase 0.0836 0.2577 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1555 0.5455 1
Plasmodium vivax DNA topoisomerase II, putative 0.0629 0.1747 0.1747
Onchocerca volvulus Glycogen phosphorylase homolog 0.0836 0.2577 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0362 0.0677 0.2628
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0629 0.1747 0.6778
Loa Loa (eye worm) hypothetical protein 0.0436 0.0977 0.379
Giardia lamblia Glycogen phosphorylase 0.0836 0.2577 1
Echinococcus granulosus glycogen phosphorylase 0.0836 0.2577 1
Chlamydia trachomatis DNA gyrase subunit B 0.1764 0.6292 0.6292
Echinococcus granulosus Glycosyl transferase family 35 0.0836 0.2577 1
Echinococcus granulosus glycogen phosphorylase 0.0836 0.2577 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0436 0.0977 0.1791
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0629 0.1747 0.6778
Trypanosoma brucei DNA topoisomerase ii 0.1555 0.5455 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0362 0.0677 0.2628
Loa Loa (eye worm) TOPoisomerase family member 0.0629 0.1747 0.6778
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0436 0.0977 0.1791
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1555 0.5455 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0362 0.0677 0.0677
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.269 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.269 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.269 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0436 0.0977 0.1791
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0926 0.2938 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.1555 0.5455 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0836 0.2577 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0836 0.2577 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0362 0.0677 0.2628
Brugia malayi carbohydrate phosphorylase 0.0836 0.2577 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0629 0.1747 0.6778
Plasmodium falciparum DNA topoisomerase 2 0.0629 0.1747 0.1747
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.269 1 1
Brugia malayi Probable DNA topoisomerase II 0.0629 0.1747 0.6778
Leishmania major mitochondrial DNA topoisomerase II 0.1555 0.5455 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0436 0.0977 0.1791
Echinococcus multilocularis glycogen phosphorylase 0.0836 0.2577 1
Giardia lamblia DNA topoisomerase II 0.0544 0.1409 0.5467
Trichomonas vaginalis glycogen phosphorylase, putative 0.0836 0.2577 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0629 0.1747 0.6778
Schistosoma mansoni glycogen phosphorylase 0.0362 0.0677 0.2628
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0629 0.1747 0.6778
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0629 0.1747 0.6778
Plasmodium falciparum DNA gyrase subunit B 0.269 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0629 0.1747 0.6778
Plasmodium vivax DNA gyrase subunit B, putative 0.269 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0836 0.2577 1
Loa Loa (eye worm) hypothetical protein 0.0436 0.0977 0.379
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0629 0.1747 0.6778
Toxoplasma gondii DNA topoisomerase 2, putative 0.0629 0.1747 0.3202
Schistosoma mansoni DNA topoisomerase II 0.0629 0.1747 0.6778
Schistosoma mansoni glycogen phosphorylase 0.0836 0.2577 1
Chlamydia trachomatis glycogen phosphorylase 0.0836 0.2577 0.2577
Loa Loa (eye worm) glycogen phosphorylase 0.0836 0.2577 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.7 uM Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux measured for 5 mins by fluorometric analysis ChEMBL. 23710549
Inhibition (binding) = 91 % Inhibition of NorA in Staphylococcus aureus 1199B harboring grlA A116E mutant assessed as inhibition of ethidium bromide efflux at 50 uM measured for 5 mins by fluorometric analysis relative to control ChEMBL. 23710549

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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