Detailed information for compound 1829054

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.45 | Formula: C25H19N5O3
  • H donors: 2 H acceptors: 4 LogP: 2.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)c1onc(n1)c1ccccc1)CCc1nc2ccccc2c(=O)[nH]1
  • InChi: 1S/C25H19N5O3/c31-22(15-14-21-27-20-9-5-4-8-19(20)24(32)28-21)26-18-12-10-17(11-13-18)25-29-23(30-33-25)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,27,28,32)
  • InChiKey: XTUCRUOEBAMBKA-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
Loa Loa (eye worm) hypothetical protein 0.1376 0.1222 0.0601
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.2173 0.1994 0.1427
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.1376 0.1222 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0797 0.0661 0.0661
Schistosoma mansoni tyrosine kinase 0.0797 0.0661 0.0716
Onchocerca volvulus Poor gastrulation protein homolog 0.1376 0.1222 1
Leishmania major extracellular receptor, putative 0.0797 0.0661 0.5
Echinococcus granulosus tyrosine kinase 0.0797 0.0661 0.0661
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0797 0.0661 0.0661
Schistosoma mansoni hypothetical protein 0.1376 0.1222 0.1324
Schistosoma mansoni metabotropic glutamate receptor 0.7102 0.6769 0.7335
Loa Loa (eye worm) glutamate receptor 0.8478 0.8102 0.7968
Echinococcus multilocularis tyrosine kinase 0.0797 0.0661 0.0661
Echinococcus granulosus microtubule associated protein 2 0.2477 0.2288 0.2288
Schistosoma mansoni thyroid hormone receptor 0.0124 0.0009 0.001
Loa Loa (eye worm) glutamate receptor 0.3335 0.312 0.2633
Echinococcus multilocularis metabotropic glutamate receptor 5 1.0437 1 1
Brugia malayi Receptor family ligand binding region containing protein 0.2173 0.1994 0.1792
Brugia malayi metabotropic glutamate receptor type 2 0.4132 0.3892 0.4342
Echinococcus multilocularis glutamate receptor 2 0.0797 0.0661 0.0661
Brugia malayi metabotropic GABA-B receptor subtype 2 0.1376 0.1222 0.0754
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.964 0.9228 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.1376 0.1222 0.1222
Echinococcus multilocularis receptor type guanylyl cyclase 0.0797 0.0661 0.0661
Trypanosoma cruzi extracellular receptor, putative 0.0797 0.0661 0.5
Entamoeba histolytica hypothetical protein 0.0797 0.0661 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.8478 0.8102 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.7102 0.6769 0.6769
Schistosoma mansoni glutamate receptor NMDA 0.0797 0.0661 0.0716
Echinococcus granulosus glutamate receptor 2 0.0797 0.0661 0.0661
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.2173 0.1994 0.1427
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0797 0.0661 0.0661
Echinococcus multilocularis glutamate receptor 2 0.0797 0.0661 0.0661
Echinococcus granulosus nmda type glutamate receptor 0.0797 0.0661 0.0661
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0797 0.0661 0.0661
Echinococcus granulosus atrial natriuretic peptide receptor 0.0797 0.0661 0.0661
Schistosoma mansoni microtubule-associated protein tau 0.2477 0.2288 0.248
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0797 0.0661 0.0661
Echinococcus granulosus glutamate receptor 2 0.0797 0.0661 0.0661
Echinococcus granulosus metabotropic glutamate receptor 2 0.7102 0.6769 0.6769
Echinococcus granulosus receptor type guanylyl cyclase 0.0797 0.0661 0.0661
Schistosoma mansoni protein kinase 0.0797 0.0661 0.0716
Echinococcus multilocularis nmda type glutamate receptor 0.0797 0.0661 0.0661
Schistosoma mansoni tyrosine kinase 0.0797 0.0661 0.0716
Echinococcus granulosus tumor protein p63 0.0287 0.0166 0.0166
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.7681 0.733 0.8962
Loa Loa (eye worm) hypothetical protein 1.0437 1 1
Echinococcus granulosus GPCR family 3 C terminal 0.1376 0.1222 0.1222
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0797 0.0661 0.0661
Echinococcus multilocularis tumor protein p63 0.0287 0.0166 0.0166
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0797 0.0661 0.0661
Echinococcus multilocularis microtubule associated protein 2 0.2477 0.2288 0.2288
Loa Loa (eye worm) hypothetical protein 0.2173 0.1994 0.1427
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0797 0.0661 0.0661
Schistosoma mansoni thyroid hormone receptor 0.0124 0.0009 0.001
Schistosoma mansoni metabotropic glutamate receptor 0.4132 0.3892 0.4218
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0797 0.0661 0.0661
Echinococcus multilocularis thyroid hormone receptor alpha 0.0124 0.0009 0.0009

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 46 uM Inhibition of 6x-His-tagged TNKS1 (unknown origin) after 60 mins ChEMBL. 24294969

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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