Detailed information for compound 439805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 419.499 | Formula: C22H21N5O2S
  • H donors: 2 H acceptors: 4 LogP: 3.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)Nc1cccc(c1)c1c(C)cnc2n1ncc2C(=O)c1cccs1)C
  • InChi: 1S/C22H21N5O2S/c1-13(2)25-22(29)26-16-7-4-6-15(10-16)19-14(3)11-23-21-17(12-24-27(19)21)20(28)18-8-5-9-30-18/h4-13H,1-3H3,(H2,25,26,29)
  • InChiKey: VWXGJDCYHRAJBH-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
Plasmodium falciparum V-type proton ATPase subunit C, putative 0.0036 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.0802 0.0802
Entamoeba histolytica vacuolar ATP synthase subunit C, putative 0.0036 1 0.5
Plasmodium vivax vacuolar ATP synthase subunit c, putative 0.0036 1 0.5
Trypanosoma cruzi vacuolar ATP synthase subunit c, putative 0.0036 1 0.5
Schistosoma mansoni subfamily S1B unassigned peptidase (S01 family) 0.0013 0.0802 1
Echinococcus multilocularis V type proton ATPase subunit C 1 A 0.0013 0.0802 1
Trypanosoma brucei vacuolar ATP synthase subunit c, putative 0.0036 1 0.5
Brugia malayi hypothetical protein 0.0013 0.0802 0.0802
Trichomonas vaginalis vacuolar ATP synthase subunit C, putative 0.0036 1 0.5
Echinococcus granulosus V type proton ATPase subunit C 1 A 0.0013 0.0802 1
Onchocerca volvulus 0.0013 0.0802 1
Giardia lamblia Vacuolar ATP synthase subunit C 0.0036 1 0.5
Leishmania major vacuolar ATP synthase subunit c, putative 0.0036 1 0.5
Toxoplasma gondii vacuolar ATP synthase subunit C, putative 0.0036 1 0.5
Loa Loa (eye worm) V-ATPase subunit C family protein 0.0036 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM Antiproliferative activity against p21 positive HCT116 cells by sulforhodamine B aasay ChEMBL. 17275298
IC50 (functional) > 20 uM Antiproliferative activity against p21 deficient 80S14 cells by sulforhodamine B aasay ChEMBL. 17275298
IC50 (functional) > 20 uM Antiproliferative activity against p21 positive HCT116 cells by sulforhodamine B aasay ChEMBL. 17275298

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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