Detailed information for compound 932959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 264.324 | Formula: C13H20N4O2
  • H donors: 3 H acceptors: 2 LogP: 1.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)NC(=O)CC(=O)NN)CC
  • InChi: 1S/C13H20N4O2/c1-3-17(4-2)11-7-5-10(6-8-11)15-12(18)9-13(19)16-14/h5-8H,3-4,9,14H2,1-2H3,(H,15,18)(H,16,19)
  • InChiKey: QWXZGIKDFPTPGT-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans serine/threonine-protein kinase B PknB Get druggable targets OG5_146588 All targets in OG5_146588
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative Get druggable targets OG5_146588 All targets in OG5_146588
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative Get druggable targets OG5_146588 All targets in OG5_146588
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) Get druggable targets OG5_146588 All targets in OG5_146588
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative Get druggable targets OG5_146588 All targets in OG5_146588
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) Get druggable targets OG5_146588 All targets in OG5_146588
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative Get druggable targets OG5_146588 All targets in OG5_146588

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
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0764 0.1608 0.0562
Echinococcus multilocularis thymidine phosphorylase 0.2707 1 0.5
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0392 0 0.5
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2707 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0764 0.1608 1
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0392 0 0.5
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0392 0 0.5
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0392 0 0.5
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0764 0.1608 0.0562
Mycobacterium ulcerans thymidine phosphorylase 0.2707 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13.13 uM Inhibition of Mycobacterium tuberculosis PknB ChEMBL. 25442308
MIC (functional) = 100 ug ml-1 Anti-tubercular activity against Mycobacterium tuberculosis H37Rv by resazurin microtitre assay ChEMBL. 25442308

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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