Detailed information for compound 1596958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.352 | Formula: C20H16N2O4
  • H donors: 1 H acceptors: 3 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])Cc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C20H16N2O4/c23-20(21-16-9-11-17(12-10-16)22(24)25)14-15-5-4-8-19(13-15)26-18-6-2-1-3-7-18/h1-13H,14H2,(H,21,23)
  • InChiKey: LOIQYDYENJETMJ-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
Echinococcus granulosus dual specificity mitogen activated protein 0.0155 0.164 0.0403
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0155 0.164 0.0403
Echinococcus multilocularis dual specificity mitogen activated protein 0.0155 0.164 0.0403
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0471 0.562 0.5068
Echinococcus granulosus mitogen-activated protein kinase kinase kinase 9 0.0298 0.344 0.2514
Schistosoma mansoni serine/threonine protein kinase 0.0471 0.562 0.562
Loa Loa (eye worm) hypothetical protein 0.0804 0.98 0.9968
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0807 0.9828 1
Onchocerca volvulus Kinase homolog 0.0155 0.164 0.5
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0807 0.9828 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0471 0.562 0.5068
Schistosoma mansoni protein kinase 0.0127 0.1296 0.1296
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0807 0.9828 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0298 0.344 0.2514
Brugia malayi Protein kinase domain containing protein 0.0807 0.9828 1
Schistosoma mansoni kinase 0.0155 0.164 0.164
Schistosoma mansoni serine/threonine protein kinase 0.029 0.3339 0.3339
Brugia malayi Stress-activated protein kinase jnk-1 0.0471 0.562 0.5068
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0471 0.562 0.5068
Loa Loa (eye worm) hypothetical protein 0.0804 0.98 0.9968
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0155 0.164 0.0403

Activities

Activity type Activity value Assay description Source Reference
GI (ADMET) = 36.41 % Growth inhibition of human HepG2 cells at 20 uM after 48 hrs by MTT assay ChEMBL. 22197389
MIC (functional) = 32 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389
MIC90 (functional) = 8 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 to 11 days by microdilution method ChEMBL. 22197389

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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