Detailed information for compound 950681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.314 | Formula: C15H17N3O3
  • H donors: 2 H acceptors: 2 LogP: 2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNc2ncccc2C(=O)N)ccc1OC
  • InChi: 1S/C15H17N3O3/c1-20-12-6-5-10(8-13(12)21-2)9-18-15-11(14(16)19)4-3-7-17-15/h3-8H,9H2,1-2H3,(H2,16,19)(H,17,18)
  • InChiKey: NGASIPYVQWENJY-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis smad 0.0017 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0052 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0111 0.293 0.293
Schistosoma mansoni smad1 5 8 and 0.0017 0.0013 0.0013
Brugia malayi MH2 domain containing protein 0.0017 0.0013 0.0013
Loa Loa (eye worm) Smad1 0.0017 0.0013 0.0013
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.1079 0.1079
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.034 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0013 0.0013
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0163 0.4524 0.4524
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0 0.5
Brugia malayi Smad1 0.0017 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.0052 0.1079 0.1079
Schistosoma mansoni smad1 5 8 and 0.0017 0.0013 0.0013
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0013 0.0013
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.1079 0.1079
Schistosoma mansoni tar DNA-binding protein 0.034 1 1
Echinococcus granulosus smad 0.0017 0.0013 0.0013
Schistosoma mansoni tar DNA-binding protein 0.034 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.1079 0.1079
Loa Loa (eye worm) TAR-binding protein 0.034 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0013 0.0013
Schistosoma mansoni smad1 5 8 and 0.0017 0.0013 0.0013
Schistosoma mansoni tar DNA-binding protein 0.034 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.1079 0.1079
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0013 0.0013
Schistosoma mansoni tar DNA-binding protein 0.034 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0163 0.4524 0.4524
Schistosoma mansoni hypothetical protein 0.0052 0.1079 0.1079
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.1079 0.1079
Echinococcus granulosus GPCR family 2 0.0052 0.1079 0.1079
Schistosoma mansoni smad 0.0017 0.0013 0.0013
Echinococcus granulosus Smad4 0.0017 0.0013 0.0013
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0052 0.1079 0.1079
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0013 0.0013
Echinococcus multilocularis Smad4 0.0017 0.0013 0.0013
Schistosoma mansoni hypothetical protein 0.0111 0.293 0.293
Loa Loa (eye worm) hypothetical protein 0.0163 0.4524 0.4524
Brugia malayi MH2 domain containing protein 0.025 0.7233 0.7233
Brugia malayi MH2 domain containing protein 0.0017 0.0013 0.0013
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0013 0.0013
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0013 0.0013
Brugia malayi TAR-binding protein 0.034 1 1
Echinococcus multilocularis tar DNA binding protein 0.034 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.1079 0.1079
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.1079 0.1079
Echinococcus granulosus tar DNA binding protein 0.034 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.1079 0.1079
Schistosoma mansoni tar DNA-binding protein 0.034 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.293 0.293
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) RNA binding protein 0.034 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.025 0.7233 0.7233
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0 0.5
Brugia malayi MH1 domain containing protein 0.0017 0.0013 0.0013
Brugia malayi RNA recognition motif domain containing protein 0.034 1 1
Schistosoma mansoni Smad4 0.0017 0.0013 0.0013
Brugia malayi MH1 domain containing protein 0.0017 0.0013 0.0013
Loa Loa (eye worm) transcription factor SMAD2 0.025 0.7233 0.7233
Brugia malayi Calcitonin receptor-like protein seb-1 0.0163 0.4524 0.4524
Brugia malayi Latrophilin receptor protein 2 0.0052 0.1079 0.1079

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 uM Inhibition of human DNA topoisomerase 2alpha using plasmid pNO1 substrate incubated at 37 degC for 30 mins by fluorimetry ChEMBL. 25453816

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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