Detailed information for compound 916188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.446 | Formula: C25H26N2O3Se
  • H donors: 1 H acceptors: 2 LogP: 4.63 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(C(=O)c1ccccc1)CC(=O)NCCC[Se]c1ccccc1
  • InChi: 1S/C25H26N2O3Se/c1-30-22-15-13-21(14-16-22)27(25(29)20-9-4-2-5-10-20)19-24(28)26-17-8-18-31-23-11-6-3-7-12-23/h2-7,9-16H,8,17-19H2,1H3,(H,26,28)
  • InChiKey: WSUPTSVMPPLXBU-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
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1487 0.3805
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0137 0.3908 1
Echinococcus granulosus carboxylesterase 5A 0.0137 0.3908 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.3908 1
Brugia malayi Carboxylesterase family protein 0.0137 0.3908 0.5542
Brugia malayi Carboxylesterase family protein 0.0137 0.3908 0.5542
Loa Loa (eye worm) hypothetical protein 0.0137 0.3908 1
Leishmania major telomerase reverse transcriptase, putative 0.0086 0.2154 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0086 0.2154 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0023 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0137 0.3908 1
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.254 0.65
Giardia lamblia Telomerase catalytic subunit 0.0086 0.2154 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0086 0.2154 0.5
Schistosoma mansoni transient receptor potential channel 0.0067 0.1487 0.3805
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.2655 0.6794
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.2655 0.6794
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1487 0.3805
Echinococcus multilocularis acetylcholinesterase 0.0137 0.3908 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0086 0.2154 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0 0.5
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.254 0.65
Plasmodium falciparum telomerase reverse transcriptase 0.0086 0.2154 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.0086 0.2154 0.5
Brugia malayi Transient-receptor-potential like protein 0.0037 0.0488 0.0693
Echinococcus multilocularis short transient receptor potential channel 6 0.0067 0.1487 0.3805
Schistosoma mansoni transient receptor potential channel 0.0067 0.1487 0.3805
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.3908 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.1372 0.3511
Loa Loa (eye worm) hypothetical protein 0.0101 0.2655 0.6794
Echinococcus granulosus acetylcholinesterase 0.0137 0.3908 1
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.3908 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.3908 1
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.0488 0.125
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.2655 0.6794
Brugia malayi Telomerase reverse transcriptase 0.0229 0.7052 1
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.0488 0.125
Schistosoma mansoni transient receptor potential channel 0.0101 0.2655 0.6794
Echinococcus granulosus short transient receptor potential channel 6 0.0067 0.1487 0.3805
Loa Loa (eye worm) carboxylesterase 0.0137 0.3908 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0373 0.0956
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0086 0.2154 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0488 0.125

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) >= 100 uM Cytotoxicity against human MCF7 cells assessed as cell viability after 24 hrs incubation by MTT assay ChEMBL. 24890655
IZ (functional) = 0 mm Antimicrobial activity against Saccharomyces cerevisiae assessed as inhibition at 20 ug/6 mm disk after 1 to 2 days by agar diffusion assay ChEMBL. 24890655
IZ (functional) = 0 mm Antimicrobial activity against Candida albicans assessed as inhibition at 20 ug/6 mm disk after 1 to 2 days by agar diffusion assay ChEMBL. 24890655
IZ (functional) = 0 mm Antimicrobial activity against Escherichia coli tolC assessed as inhibition at 20 ug/6 mm disk after 1 to 2 days by agar diffusion assay ChEMBL. 24890655

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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