Detailed information for compound 448812

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.395 | Formula: C21H20N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(Cc1ccccc1)Cc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C21H20N2O3/c1-26-21-13-11-19(12-14-21)22(15-17-5-3-2-4-6-17)16-18-7-9-20(10-8-18)23(24)25/h2-14H,15-16H2,1H3
  • InChiKey: JXOSRCQXQKHQOW-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
Loa Loa (eye worm) matrixin family protein 0.0511 0.6516 1
Brugia malayi Matrixin family protein 0.0511 0.6516 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0185 0.0371 0.057
Mycobacterium ulcerans hydrolase 0.0185 0.0371 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0352 0.3513 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0352 0.3513 1
Mycobacterium tuberculosis Possible exported protein 0.0506 0.6427 1
Leishmania major carbonic anhydrase-like protein 0.0352 0.3513 0.5
Echinococcus granulosus geminin 0.0167 0.0036 0.0036
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0696 1 1
Echinococcus granulosus carbonic anhydrase II 0.0352 0.3513 0.3513
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0352 0.3513 0.5
Loa Loa (eye worm) hypothetical protein 0.0296 0.2461 0.3777
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0352 0.3513 0.5391
Schistosoma mansoni hypothetical protein 0.0167 0.0036 0.0102
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0352 0.3513 0.5
Echinococcus multilocularis geminin 0.0167 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0215 0.0943 0.2685
Echinococcus multilocularis carbonic anhydrase II 0.0352 0.3513 0.3513
Loa Loa (eye worm) carbonic anhydrase 3 0.0352 0.3513 0.5391
Loa Loa (eye worm) matrixin family protein 0.0337 0.3231 0.4959
Plasmodium falciparum carbonic anhydrase 0.0165 0 0.5
Onchocerca volvulus Matrilysin homolog 0.0481 0.5945 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0296 0.2461 0.7005
Loa Loa (eye worm) hypothetical protein 0.0185 0.0371 0.057
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0352 0.3513 0.5391
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0352 0.3513 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0185 0.0371 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0337 0.3231 0.4575
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0352 0.3513 0.5391
Schistosoma mansoni hypothetical protein 0.0167 0.0036 0.0102
Toxoplasma gondii hypothetical protein 0.0165 0 0.5
Brugia malayi Hemopexin family protein 0.0215 0.0943 0.1447

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 40 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540
IC50 (functional) > 40 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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