Detailed information for compound 337076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.051 | Formula: C27H29ClN2S
  • H donors: 0 H acceptors: 0 LogP: 6.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCC1C(Sc2c(N=C1c1ccccc1)cccc2)c1ccc(cc1)Cl)CC
  • InChi: 1S/C27H29ClN2S/c1-3-30(4-2)19-18-23-26(20-10-6-5-7-11-20)29-24-12-8-9-13-25(24)31-27(23)21-14-16-22(28)17-15-21/h5-17,23,27H,3-4,18-19H2,1-2H3
  • InChiKey: RKMHAQQHRMTUGO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens urotensin 2 receptor Starlite/ChEMBL References

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
Trichomonas vaginalis tubulin alpha chain, putative 0.0024 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0115 0.5801 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0057 0.2105 0.2105
Schistosoma mansoni tyrosine kinase 0.0057 0.2105 0.2105
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0057 0.2105 0.2105
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0115 0.5801 0.5801
Entamoeba histolytica tubulin family protein 0.0024 0 0.5
Giardia lamblia Beta tubulin 0.0024 0 0.5
Trichomonas vaginalis tubulin, putative 0.0024 0 0.5
Plasmodium vivax tubulin beta chain, putative 0.0024 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0115 0.5801 0.5801
Echinococcus multilocularis 0.0056 0.2055 0.2055
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.004 0.1029 0.7159
Giardia lamblia Beta tubulin 0.0024 0 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.004 0.1029 0.1773
Echinococcus granulosus insulin receptor 0.0057 0.2105 0.2105
Brugia malayi kinase, mitochondrial precursor 0.0115 0.5801 0.5801
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.004 0.1029 0.1773
Trichomonas vaginalis tubulin gamma chain, putative 0.0024 0 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.4632 0.4632
Schistosoma mansoni pyruvate dehydrogenase 0.0109 0.5393 0.5393
Schistosoma mansoni tyrosine kinase 0.0181 1 1
Schistosoma mansoni tyrosine kinase 0.0057 0.2105 0.2105
Entamoeba histolytica tubulin family protein 0.0024 0 0.5
Echinococcus multilocularis insulin receptor 0.0057 0.2105 0.2105
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0115 0.5801 0.5801
Trichomonas vaginalis tubulin epsilon chain, putative 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.5801 0.5801
Echinococcus granulosus epidermal growth factor receptor 0.0181 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0109 0.5393 0.5393
Giardia lamblia Beta tubulin 0.0024 0 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0024 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0024 0 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.4632 0.4632
Schistosoma mansoni tyrosine kinase 0.0097 0.4632 0.4632
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.004 0.1029 0.1773
Loa Loa (eye worm) TK/INSR protein kinase 0.0057 0.2105 0.2105
Trypanosoma brucei developmentally regulated phosphoprotein 0.0115 0.5801 1
Brugia malayi Protein kinase domain containing protein 0.0057 0.2105 0.2105
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.4632 0.4632
Schistosoma mansoni pyruvate dehydrogenase 0.0115 0.5801 0.5801
Loa Loa (eye worm) TK/EGFR protein kinase 0.0181 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.4632 0.4632
Schistosoma mansoni tyrosine kinase 0.0097 0.4632 0.4632
Echinococcus multilocularis epidermal growth factor receptor 0.0181 1 1
Schistosoma mansoni tyrosine kinase 0.0097 0.4632 0.4632
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0115 0.5801 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0047 0.1437 1
Plasmodium falciparum tubulin beta chain 0.0024 0 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.4632 0.4632

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.3 uM Agonist activity for human Urotensin 2 receptor ChEMBL. 15801838
EC50 (functional) = 6.3 uM Agonist activity for human Urotensin 2 receptor ChEMBL. 15801838

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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