Detailed information for compound 1809813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.481 | Formula: C20H23N3OS
  • H donors: 3 H acceptors: 0 LogP: 3.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1C(OC(CC21NNC(=S)N2)c1ccccc1)c1ccccc1
  • InChi: 1S/C20H23N3OS/c1-2-16-18(15-11-7-4-8-12-15)24-17(14-9-5-3-6-10-14)13-20(16)21-19(25)22-23-20/h3-12,16-18,23H,2,13H2,1H3,(H2,21,22,25)
  • InChiKey: KUAQYUNEZTVRNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus insulin receptor 0.0149 0.0129 0.0129
Loa Loa (eye worm) isocitrate dehydrogenase 0.0557 1 1
Schistosoma mansoni tyrosine kinase 0.0467 0.783 0.783
Schistosoma mansoni tyrosine kinase 0.0248 0.2529 0.2529
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0557 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0557 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0557 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0557 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0557 1 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0149 0.0129 0.0129
Giardia lamblia Kinase, TTK 0.0144 0 0.5
Brugia malayi Isocitrate dehydrogenase 0.0557 1 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0144 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0557 1 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0467 0.783 0.783
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0149 0.0129 0.0129
Schistosoma mansoni tyrosine kinase 0.0149 0.0129 0.0129
Echinococcus multilocularis isocitrate dehydrogenase 0.0557 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0144 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0557 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0557 1 0.5
Echinococcus multilocularis insulin receptor 0.0149 0.0129 0.0129
Brugia malayi Furin-like cysteine rich region family protein 0.0467 0.783 0.783
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0557 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0144 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0557 1 0.5
Brugia malayi Protein kinase domain containing protein 0.0149 0.0129 0.0129
Echinococcus granulosus epidermal growth factor receptor 0.0251 0.2593 0.2593
Echinococcus multilocularis epidermal growth factor receptor 0.0251 0.2593 0.2593
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0557 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0557 1 1
Echinococcus multilocularis 0.0145 0.0015 0.0015
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0557 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0251 0.2593 0.2593
Echinococcus granulosus epidermal growth factor receptor 0.0467 0.783 0.783
Schistosoma mansoni tyrosine kinase 0.0248 0.2529 0.2529
Schistosoma mansoni tyrosine kinase 0.0251 0.2593 0.2593
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0557 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0557 1 1
Schistosoma mansoni tyrosine kinase 0.0251 0.2593 0.2593
Schistosoma mansoni tyrosine kinase 0.0248 0.2529 0.2529
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0149 0.0129 0.0129
Echinococcus multilocularis epidermal growth factor receptor 0.0467 0.783 0.783
Schistosoma mansoni tyrosine kinase 0.0149 0.0129 0.0129
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0557 1 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 100 ug ml-1 Antimicrobial activity against Candida albicans after 72 to 96 hr by two-fold serial dilution method ChEMBL. No reference
MIC (functional) = 100 ug ml-1 Antimicrobial activity against Escherichia coli after 24 hr by two-fold serial dilution method ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.