Detailed information for compound 283646

Basic information

Technical information
  • TDR Targets ID: 283646
  • Name: 2,4,7-trinitrofluoren-9-one
  • MW: 315.195 | Formula: C13H5N3O7
  • H donors: 0 H acceptors: 7 LogP: 2.55 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
  • InChiKey: VHQGURIJMFPBKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,4,7-trinitro-9-fluorenone
  • 2,4,7-trinitrofluorenone
  • 129-79-3
  • Trinitrofluorenone
  • 2,4,7-Trinitro-fluoren-9-one
  • TNF (ketone)
  • 2,4,7-TRINITRO-9H-FLUOREN-9-ONE
  • 2,4,7-Trinitrofluorone
  • AI3-17164
  • CCRIS 1298
  • EINECS 204-965-0
  • HSDB 5408
  • NSC 12367
  • 9H-Fluoren-9-one, 2,4,7-trinitro-
  • Fluoren-9-one, 2,4,7-trinitro-
  • NSC12367
  • WLN: L B656 HVJ CNW ENW KNW

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
Plasmodium vivax SET domain protein, putative 0.0063 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0381 0.3172
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.0017 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.0017 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.0017 0.5
Brugia malayi SET domain containing protein 0.0116 0.0398 0.3319
Loa Loa (eye worm) hypothetical protein 0.0107 0.0332 0.2747
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.1394 0.9655 0.5
Trichomonas vaginalis set domain proteins, putative 0.0283 0.1606 0.5
Brugia malayi Pre-SET motif family protein 0.0222 0.1165 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.0017 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0177 0.0839 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.1165 1
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.1442 1 0.5
Onchocerca volvulus 0.0283 0.1606 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 3.41 Mutagenic activity of the compound was tested in an Ames test on S. typhimurium TA98; Activity is log of revertants/nmol ChEMBL. 1995902
logP (ADMET) = 2.42 Partition coefficient (logP) ChEMBL. 1995902

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.