Detailed information for compound 1097551

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.182 | Formula: C9H7N5O5
  • H donors: 1 H acceptors: 5 LogP: 0.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nonc1C)NN=Cc1ccc(o1)[N+](=O)[O-]
  • InChi: 1S/C9H7N5O5/c1-5-8(13-19-12-5)9(15)11-10-4-6-2-3-7(18-6)14(16)17/h2-4H,1H3,(H,11,15)
  • InChiKey: SQZGLSTZYKHIEK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nucleotide-binding oligomerization domain containing 2 Starlite/ChEMBL No references
Homo sapiens nucleotide-binding oligomerization domain containing 1 Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Bm-MIF-1, identical 0.106223 0.5 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.106223 0.5 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.106223 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.106223 0.5 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 0.106223 0.5 0.5
Plasmodium vivax macrophage migration inhibitory factor, putative 0.106223 0.5 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.106223 0.5 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.106223 0.5 0.5
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.106223 0.5 0.5
Plasmodium falciparum macrophage migration inhibitory factor 0.106223 0.5 0.5
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.106223 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 = 49.28 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.42 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.727 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 16.4 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800] ChEMBL. No reference
IC50 (functional) = 19.7 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.

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