Detailed information for compound 226217

Basic information

Technical information
  • TDR Targets ID: 226217
  • Name: 4-[(4,5-dihydroxy-10-oxoanthracen-9-ylidene)m ethyl]benzonitrile
  • MW: 339.344 | Formula: C22H13NO3
  • H donors: 2 H acceptors: 4 LogP: 4.51 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)C=C1c2cccc(c2C(=O)c2c1cccc2O)O
  • InChi: 1S/C22H13NO3/c23-12-14-9-7-13(8-10-14)11-17-15-3-1-5-18(24)20(15)22(26)21-16(17)4-2-6-19(21)25/h1-11,24-25H
  • InChiKey: SLKLLNQYWRTDGS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4,5-dihydroxy-10-oxo-9-anthrylidene)methyl]benzonitrile
  • 4-[(4,5-dihydroxy-10-oxo-anthracen-9-ylidene)methyl]benzenecarbonitrile
  • 4-[(4,5-dihydroxy-10-keto-9-anthrylidene)methyl]benzonitrile
  • 4-[(4,5-dihydroxy-10-oxo-anthracen-9-ylidene)methyl]benzonitrile

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 aminopeptidase N 0.0322 1 1
Onchocerca volvulus 0.0322 1 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.02 0.0163 0.5
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.02 0.0163 0.5
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.02 0.0163 0.5
Mycobacterium ulcerans leucyl aminopeptidase 0.02 0.0163 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0241 0.3516 0.5422
Plasmodium falciparum M17 leucyl aminopeptidase 0.02 0.0163 0.5
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.02 0.0163 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.02 0.0163 0.5
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.02 0.0163 0.5
Toxoplasma gondii leucyl aminopeptidase LAP 0.02 0.0163 0.5
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.02 0.0163 0.5
Loa Loa (eye worm) hypothetical protein 0.0278 0.6484 1
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.02 0.0163 0.5
Echinococcus multilocularis aminopeptidase N 0.0322 1 1
Chlamydia trachomatis cytosol aminopeptidase 0.02 0.0163 0.5

Activities

Activity type Activity value Assay description Source Reference
Deoxyribose degradation (binding) < 0.15 uM of MDA mM-1 Deoxyribose-damaging property as a measure of hydroxyl-radical formation (microM test compound) ChEMBL. 8258834
Inhibition (binding) = 34 % Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL) at 30 microM ChEMBL. 8258834
Inhibition (binding) = 34 % Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL) at 30 microM ChEMBL. 8258834
kDPPH (ADMET) < 1 M-1 s-1 Reducing activity against 2,2-diphenyl-1-picrylhydrazyl ChEMBL. 8258834

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

1 literature reference was collected for this gene.

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