Detailed information for compound 75033

Basic information

Technical information
  • TDR Targets ID: 75033
  • Name: 4-nitrophenanthrene-9,10-dione
  • MW: 253.21 | Formula: C14H7NO4
  • H donors: 0 H acceptors: 4 LogP: 2.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=O)c2ccccc2c2c1cccc2[N+](=O)[O-]
  • InChi: 1S/C14H7NO4/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7H
  • InChiKey: ZJQSMTNUXDRCDQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-nitrophenanthrene-9,10-quinone
  • 13292-03-0
  • NSC10204
  • 9,10-Phenanthrenedione, 4-nitro-
  • 4-Nitro-9,10-phenanthrenedione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, receptor type, C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase) protein tyrosine phosphatase, receptor type, C 87 aa 85 aa 25.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni adenosylhomocysteinase 0.0907 0.6018 0.6018
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1466 1 0.5
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.1466 1 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.0173 0.0785 0.5
Plasmodium falciparum adenosylhomocysteinase 0.1466 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0907 0.6018 0.6018
Schistosoma mansoni adenosylhomocysteinase 0.1466 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1466 1 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.1466 1 1
Echinococcus granulosus adenosylhomocysteinase 0.1466 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0173 0.0785 0.0785
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.1466 1 0.5
Schistosoma mansoni adenosine deaminase-related 0.0173 0.0785 0.0785
Echinococcus multilocularis adenosine deaminase 0.0173 0.0785 0.0785
Loa Loa (eye worm) hypothetical protein 0.0173 0.0785 0.0418
Schistosoma mansoni adenosylhomocysteinase 0.0907 0.6018 0.6018
Echinococcus granulosus adenosine deaminase 0.0173 0.0785 0.0785
Echinococcus multilocularis adenosylhomocysteinase 0.1466 1 1
Schistosoma mansoni adenosine deaminase 0.0173 0.0785 0.0785
Trichomonas vaginalis adenosylhomocysteinase, putative 0.1466 1 1
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.1466 1 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0173 0.0785 0.0785
Trichomonas vaginalis adenosylhomocysteinase, putative 0.046 0.2832 0.2221
Mycobacterium ulcerans adenosine deaminase 0.0173 0.0785 0.0785
Schistosoma mansoni adenosylhomocysteinase 0.0907 0.6018 0.6018
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.1466 1 1
Treponema pallidum adenosine deaminase 0.0173 0.0785 0.5
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.1466 1 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0173 0.0785 0.0785
Leishmania major S-adenosylhomocysteine hydrolase 0.1466 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.1466 1 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.1466 1 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.1466 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.1466 1 1
Leishmania major adenine aminohydrolase 0.0173 0.0785 0.0785

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 10 uM Cytotoxicity of the compound measured against human T-cells ChEMBL. 11356112
IC50 (binding) = 0.5 uM In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate ChEMBL. 11356112
IC50 (binding) = 0.5 uM In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate ChEMBL. 11356112
IC50 (functional) = 1.3 uM In vitro inhibition of human T-cell proliferation ChEMBL. 11356112

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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