Detailed information for compound 173363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 263.337 | Formula: C17H17N3
  • H donors: 2 H acceptors: 0 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)NCc1ccc(cc1)C=C=Cc1ccccc1
  • InChi: 1S/C17H17N3/c18-17(19)20-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-12H,13H2,(H4,18,19,20)
  • InChiKey: KHVPZZQBHOCIHA-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 cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0532 0.1717 0.3096
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.1523 0.5544 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0365 0.107 0.1931
Giardia lamblia Cyclin A 0.0365 0.107 0.9367
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Loa Loa (eye worm) hypothetical protein 0.1523 0.5544 0.5544
Trichomonas vaginalis cyclins, putative 0.0107 0.0072 0.0633
Echinococcus granulosus cyclins 0.0365 0.107 0.1931
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Trichomonas vaginalis cyclins, putative 0.0365 0.107 0.9367
Echinococcus granulosus cyclin B3 1 0.0365 0.107 0.1931
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1523 0.5544 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0384 0.1143 0.1143
Trichomonas vaginalis cyclin B, putative 0.0384 0.1143 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.1523 0.5544 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1143 0.1143
Plasmodium falciparum cyclin 0.0365 0.107 1
Schistosoma mansoni pyruvate dehydrogenase 0.1438 0.5217 0.941
Trichomonas vaginalis cyclins, putative 0.0384 0.1143 1
Toxoplasma gondii hypothetical protein 0.0277 0.073 0.3571
Entamoeba histolytica cyclin family protein 0.0365 0.107 0.9367
Brugia malayi kinase, mitochondrial precursor 0.1523 0.5544 0.5544
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.1523 0.5544 1
Trichomonas vaginalis cyclins, putative 0.0384 0.1143 1
Echinococcus granulosus cyclin b3 0.0365 0.107 0.1931
Trichomonas vaginalis cyclins, putative 0.0384 0.1143 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0365 0.107 0.107
Schistosoma mansoni pyruvate dehydrogenase 0.1523 0.5544 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0532 0.1717 0.3096
Trypanosoma cruzi cyclin, putative 0.0384 0.1143 0.2061
Trichomonas vaginalis cyclin B, putative 0.0384 0.1143 1
Trypanosoma cruzi cyclin, putative 0.0384 0.1143 0.2061
Schistosoma mansoni cyclin B3 0.0365 0.107 0.1931
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0617 0.2044 1
Echinococcus granulosus cyclins 0.0365 0.107 0.1931
Trichomonas vaginalis cyclin B, putative 0.0384 0.1143 1
Echinococcus multilocularis cyclin B3 1 0.0365 0.107 0.1931
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Echinococcus granulosus cyclins 0.0365 0.107 0.1931
Giardia lamblia Hypothetical protein 0.0365 0.107 0.9367
Plasmodium vivax cyclin homologue, putative 0.0088 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.1438 0.5217 0.941
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0384 0.1143 0.2061
Echinococcus multilocularis cyclin b3 0.0365 0.107 0.1931
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1523 0.5544 1
Plasmodium vivax cyclin dependent kinase binding protein, putative 0.0088 0 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0532 0.1717 0.8399
Entamoeba histolytica cyclin, putative 0.0384 0.1143 1
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Trichomonas vaginalis cyclin B3, putative 0.0365 0.107 0.9367
Trichomonas vaginalis cyclins, putative 0.0384 0.1143 1
Schistosoma mansoni cyclin B 0.0384 0.1143 0.2061
Trichomonas vaginalis cyclin D, putative 0.0365 0.107 0.9367
Brugia malayi Cyclin, N-terminal domain containing protein 0.0384 0.1143 0.1143
Trichomonas vaginalis cyclin B, putative 0.0365 0.107 0.9367
Trypanosoma cruzi cyclin 6, putative 0.0384 0.1143 0.2061
Plasmodium vivax cyclin 4, putative 0.0088 0 0.5
Echinococcus granulosus cyclins 0.0365 0.107 0.1931
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0365 0.107 0.1931
Onchocerca volvulus 0.0384 0.1143 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0384 0.1143 0.2061
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Entamoeba histolytica cyclin family protein 0.0365 0.107 0.9367
Echinococcus granulosus cyclins 0.0365 0.107 0.1931
Loa Loa (eye worm) cyclin domain-containing protein 0.0365 0.107 0.107
Trypanosoma brucei mitotic cyclin 6 0.0384 0.1143 0.2061
Trichomonas vaginalis cyclin A, putative 0.0384 0.1143 1
Schistosoma mansoni cyclins 0.0365 0.107 0.1931
Entamoeba histolytica cyclin, putative 0.0365 0.107 0.9367
Echinococcus multilocularis cyclin B 0.0384 0.1143 0.2061
Echinococcus granulosus cyclin B 0.0384 0.1143 0.2061
Loa Loa (eye worm) cyclin domain-containing protein 0.2676 1 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.1143 0.1143
Trichomonas vaginalis cyclin B, putative 0.0384 0.1143 1
Leishmania major cyclin 0.0384 0.1143 0.2061
Plasmodium vivax hypothetical protein, conserved 0.0088 0 0.5
Trichomonas vaginalis cyclin D, putative 0.0365 0.107 0.9367
Trichomonas vaginalis conserved hypothetical protein 0.0365 0.107 0.9367
Giardia lamblia G2/mitotic-specific cyclin B 0.0384 0.1143 1
Echinococcus multilocularis cyclins 0.0365 0.107 0.1931
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0532 0.1717 0.3096
Leishmania major developmentally regulated phosphoprotein-like protein 0.1523 0.5544 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.4 uM Inhibition of [3H]-NE uptake into human SK-N-SH-SY5Y Neuroblastoma cells ChEMBL. 10447954
IC50 (functional) = 0.4 uM Inhibition of [3H]-NE uptake into human SK-N-SH-SY5Y Neuroblastoma cells ChEMBL. 10447954

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10447954

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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