Detailed information for compound 1716869

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.395 | Formula: C18H23N3
  • H donors: 2 H acceptors: 0 LogP: 3.85 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCc1cccc(c1)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C18H23N3/c1-18(2,3)16-9-7-14(8-10-16)15-6-4-5-13(11-15)12-21-17(19)20/h4-11H,12H2,1-3H3,(H4,19,20,21)
  • InChiKey: IJMFAQGRFMHTGK-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
Staphylococcus aureus Cell division protein ftsZ Starlite/ChEMBL References
Escherichia coli GTP-binding tubulin-like cell division protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cell division protein ftsZ Get druggable targets OG5_128807 All targets in OG5_128807
Treponema pallidum cell division protein FtsZ Get druggable targets OG5_128807 All targets in OG5_128807
Mycobacterium tuberculosis Cell division protein FtsZ Get druggable targets OG5_128807 All targets in OG5_128807
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ Get druggable targets OG5_128807 All targets in OG5_128807
Brugia malayi Cell division protein ftsZ Get druggable targets OG5_128807 All targets in OG5_128807
Mycobacterium ulcerans cell division protein FtsZ Get druggable targets OG5_128807 All targets in OG5_128807
Mycobacterium leprae cell division protein FtsZ Get druggable targets OG5_128807 All targets in OG5_128807

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 0.0339 0 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0731 1 0.5
Brugia malayi Cell division protein ftsZ 0.0361 0.0571 1
Loa Loa (eye worm) hypothetical protein 0.0339 0 0.5
Treponema pallidum cell division protein FtsZ 0.0731 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0339 0 0.5
Brugia malayi Cell division protein ftsZ 0.0351 0.0314 0.5507
Mycobacterium ulcerans cell division protein FtsZ 0.0731 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0339 0 0.5
Mycobacterium tuberculosis Cell division protein FtsZ 0.0731 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0339 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Effect on MAP-rich pig beta-tubulin polymerization at 40 ug/mL by microtiter plate-based light scattering assay ChEMBL. 23050700
Activity (binding) Stimulation of Escherichia coli FtsZ assembly at 20 ug/mL by transmission electron microscopy ChEMBL. 23050700
Activity (binding) Binding affinity to Escherichia coli FtsZ at 40 uM by fluorescence anisotropy BoGTPgammaS competition assay ChEMBL. 23050700
Activity (binding) Stimulation of Staphylococcus aureus FtsZ self-polymerization by microtiter plate-based light scattering assay ChEMBL. 23050700
Activity (binding) Binding affinity to Staphylococcus aureus FtsZ expressed in Escherichia coli BL21 (DE3) at 40 uM by fluorescence anisotropy BoGTPgammaS competition assay ChEMBL. 23050700
Activity (binding) Stimulation of Staphylococcus aureus FtsZ assembly and bundling at 20 ug/mL by transmission electron microscopy ChEMBL. 23050700
Activity (binding) Stimulation of Escherichia coli FtsZ self-polymerization by microtiter plate-based light scattering assay ChEMBL. 23050700
Kd (binding) = 3.5 uM Binding affinity to Staphylococcus aureus FtsZ expressed in Escherichia coli BL21 (DE3) at 25 degC by fluorescence anisotropy assay ChEMBL. 23050700
Kd (binding) = 3.8 uM Binding affinity to Escherichia coli FtsZ at 25 degC by fluorescence anisotropy assay ChEMBL. 23050700
MBC (functional) = 16 ug ml-1 Antimicrobial activity against Escherichia coli W4573 incubated for 24 hrs in broth followed by colony transfer to tryptic soy agar for further 24 hrs incubation ChEMBL. 23050700

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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