Detailed information for compound 1800725

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.42 | Formula: C22H22N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C=C(\c1ccccc1COc1cc(nn1C)c1ccccc1O)/C(=O)OC
  • InChi: 1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+
  • InChiKey: QMYMZNITWMFRPZ-NBVRZTHBSA-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
Sus scrofa Cytochrome b Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00412 ubiquinol-cytochrome c reductase cytochrome b subunit, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium knowlesi cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Onchocerca volvulus Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Schistosoma mansoni cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium vivax cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium falciparum cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Mycobacterium leprae Probable Ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Babesia bovis cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Echinococcus granulosus cytochrome B Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium yoelii Cytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii apocytochrome b, putative Get druggable targets OG5_128504 All targets in OG5_128504
Plasmodium berghei cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Toxoplasma gondii cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504
Theileria parva cytochrome b Get druggable targets OG5_128504 All targets in OG5_128504

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
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.0293 1 0.5
Schistosoma mansoni cytochrome b 0.0083 0 0.5
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0083 0 0.5
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.0293 1 0.5
Plasmodium vivax cytochrome b 0.0083 0 0.5
Toxoplasma gondii apocytochrome b, putative 0.0083 0 0.5
Echinococcus granulosus cytochrome B 0.0083 0 0.5
Toxoplasma gondii cytochrome b 0.0083 0 0.5
Plasmodium falciparum cytochrome b 0.0083 0 0.5
Onchocerca volvulus 0.0293 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of Sus scrofa (pig) heart succinate-ubiquinone reductase using succinate and DCIP as substrate by spectrophotometric analysis by spectrophotometric analysis ChEMBL. 19928849
Inhibition (binding) Inhibition of Sus scrofa (pig) heart succinate-cytochrome c reductase (Electron transport protein complex 2/3) using succinate and cytochrome c as substrate by spectrophotometric analysis ChEMBL. 19928849
Ki (binding) = 1.2 nM Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis ChEMBL. 19928849

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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