Detailed information for compound 1717870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.466 | Formula: C19H20N6O3S
  • H donors: 2 H acceptors: 5 LogP: 1.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1ccnc(c1)N1CCOCC1
  • InChi: 1S/C19H20N6O3S/c20-29(26,27)16-3-1-15(2-4-16)23-19-22-8-6-17(24-19)14-5-7-21-18(13-14)25-9-11-28-12-10-25/h1-8,13H,9-12H2,(H2,20,26,27)(H,22,23,24)
  • InChiKey: AOJSSOWZWDZCBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMG1 phosphatidylinositol 3-kinase-related kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_131142 All targets in OG5_131142
Schistosoma japonicum ko:K08873 PI-3-kinase-related kinase SMG-1, putative Get druggable targets OG5_131142 All targets in OG5_131142
Echinococcus granulosus serine:threonine protein kinase SMG1 Get druggable targets OG5_131142 All targets in OG5_131142
Schistosoma mansoni fkbp-rapamycin associated protein Get druggable targets OG5_131142 All targets in OG5_131142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
Echinococcus multilocularis serine:threonine protein kinase SMG1 Get druggable targets OG5_131142 All targets in OG5_131142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
Brugia malayi hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131142 All targets in OG5_131142
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
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.2792 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.8427 1
Schistosoma mansoni pyruvate kinase 0.0038 0.2792 0.2792
Leishmania major pyruvate kinase 0.0038 0.2792 0.5
Plasmodium falciparum pyruvate kinase 0.0038 0.2792 0.5089
Echinococcus multilocularis pyruvate kinase 0.0038 0.2792 0.2482
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.2792 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.2326 0.1423
Entamoeba histolytica pyruvate kinase, putative 0.0027 0.1313 0.5
Plasmodium falciparum sortilin 0.0056 0.5088 1
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.2792 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0.2792 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.3899 0.1964
Echinococcus granulosus sortilin 0.0056 0.5088 0.4876
Onchocerca volvulus Pyruvate kinase homolog 0.0038 0.2792 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.2792 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.2792 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.2792 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.2792 0.5
Loa Loa (eye worm) pyruvate kinase 0.0038 0.2792 0.2079
Loa Loa (eye worm) hypothetical protein 0.0082 0.8427 1
Echinococcus granulosus pyruvate kinase 0.0038 0.2792 0.2482
Plasmodium vivax sortilin, putative 0.0056 0.5088 1
Echinococcus multilocularis pyruvate kinase 0.003 0.1762 0.1407
Loa Loa (eye worm) hypothetical protein 0.0038 0.2792 0.2079
Chlamydia trachomatis pyruvate kinase 0.0038 0.2792 0.5
Brugia malayi hypothetical protein 0.0082 0.8427 1
Trypanosoma brucei pyruvate kinase 1 0.0038 0.2792 0.5
Mycobacterium ulcerans pyruvate kinase 0.0038 0.2792 0.5
Giardia lamblia Pyruvate kinase 0.0038 0.2792 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0095 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.0038 0.2792 0.5
Echinococcus multilocularis pyruvate kinase 0.0038 0.2792 0.2482
Echinococcus granulosus pyruvate kinase 0.0038 0.2792 0.2482
Toxoplasma gondii pyruvate kinase PyK1 0.0038 0.2792 0.5089
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0095 1 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.2792 0.2079
Loa Loa (eye worm) hypothetical protein 0.0047 0.3899 0.3634
Schistosoma mansoni hypothetical protein 0.0035 0.2326 0.2326
Schistosoma mansoni pyruvate kinase 0.002 0.0413 0.0413
Leishmania major pyruvate kinase 0.0038 0.2792 0.5
Toxoplasma gondii sortilin, putative 0.0056 0.5088 1
Echinococcus multilocularis sortilin 0.0056 0.5088 0.4876
Loa Loa (eye worm) pyruvate kinase 0.0038 0.2792 0.2079
Plasmodium vivax pyruvate kinase, putative 0.0038 0.2792 0.5089
Schistosoma mansoni pyruvate kinase 0.0038 0.2792 0.2792
Schistosoma mansoni sortilin 0.004 0.2992 0.2992

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of CDK2 ChEMBL. 23021994
IC50 (binding) Inhibition of CDK1 ChEMBL. 23021994
IC50 (binding) = 0.37 uM Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay ChEMBL. 23021994
IC50 (binding) > 20 uM Inhibition of mTOR ChEMBL. 23021994

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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