Detailed information for compound 1829375

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.502 | Formula: C18H25N7OS
  • H donors: 1 H acceptors: 5 LogP: 1.93 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Nc1ccnc(n1)Sc1c(C)nc(nc1C)N1CCN(CC1)C
  • InChi: 1S/C18H25N7OS/c1-5-15(26)22-14-6-7-19-18(23-14)27-16-12(2)20-17(21-13(16)3)25-10-8-24(4)9-11-25/h6-7H,5,8-11H2,1-4H3,(H,19,22,23,26)
  • InChiKey: SGBPXTDDUQMXAO-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
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.1022 0.5146 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1022 0.5146 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1022 0.5146 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1022 0.5146 0.5
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.1022 0.5146 0.5074
Echinococcus multilocularis insulin receptor 0.0491 0.0145 0.0145
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.1022 0.5146 0.5
Schistosoma mansoni tyrosine kinase 0.0826 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0826 0.3299 0.32
Schistosoma mansoni tyrosine kinase 0.0817 0.3217 0.3117
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.1022 0.5146 0.5
Echinococcus granulosus epidermal growth factor receptor 0.1537 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.1537 1 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0491 0.0145 0.0145
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.1022 0.5146 0.5146
Echinococcus granulosus epidermal growth factor receptor 0.0826 0.3299 0.32
Entamoeba histolytica DNA repair and recombination protein, putative 0.1022 0.5146 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0826 0.3299 0.3299
Schistosoma mansoni hypothetical protein 0.1022 0.5146 0.5074
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0826 0.3299 0.32
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.1022 0.5146 0.5
Schistosoma mansoni tyrosine kinase 0.1537 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.1537 1 1
Entamoeba histolytica hypothetical protein, conserved 0.1022 0.5146 0.5
Schistosoma mansoni tyrosine kinase 0.0817 0.3217 0.3117
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.1022 0.5146 0.5
Giardia lamblia Rrm3p helicase 0.1022 0.5146 0.5
Schistosoma mansoni tyrosine kinase 0.0817 0.3217 0.3117

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 98 uM Induction of apoptosis in human MOLM13 cells assessed as caspase 3/7 activation after 16 hrs by fluorescence assay ChEMBL. 24548239

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.

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