Detailed information for compound 835248

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.491 | Formula: C21H23N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)c1sc2c(c1N)cc1c(n2)CCN(C1)Cc1ccccc1)C
  • InChi: 1S/C21H23N3O2S/c1-13(2)26-21(25)19-18(22)16-10-15-12-24(11-14-6-4-3-5-7-14)9-8-17(15)23-20(16)27-19/h3-7,10,13H,8-9,11-12,22H2,1-2H3
  • InChiKey: KMXKMHJBMDZBCN-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
Plasmodium falciparum telomerase reverse transcriptase 0.0261 0.0266 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.1938 0.5408 0.8324
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0756 0.1783 0.1841
Plasmodium vivax telomerase reverse transcriptase, putative 0.0261 0.0266 0.5
Giardia lamblia Telomerase catalytic subunit 0.0261 0.0266 0.5
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0785 0.1874 1
Echinococcus granulosus voltage dependent calcium channel subunit 0.1563 0.4257 0.3789
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1563 0.4257 0.3789
Schistosoma mansoni pyruvate dehydrogenase 0.1831 0.5078 0.7733
Schistosoma mansoni pyruvate dehydrogenase 0.1831 0.5078 0.7733
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.1938 0.5408 0.5035
Brugia malayi Telomerase reverse transcriptase 0.0694 0.1595 0.0021
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.1938 0.5408 1
Loa Loa (eye worm) hypothetical protein 0.0931 0.2321 0.3658
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1938 0.5408 0.5035
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0678 0.1544 0.2484
Schistosoma mansoni amine GPCR 0.1078 0.277 0.3606
Schistosoma mansoni hypothetical protein 0.0807 0.1941 0.2124
Schistosoma mansoni calcium-activated potassium channel 0.1969 0.5502 0.8492
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0955 0.2395 0.5
Loa Loa (eye worm) hypothetical protein 0.042 0.0753 0.1187
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0678 0.1544 0.2484
Schistosoma mansoni serine-rich repeat protein 0.0807 0.1941 0.2124
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1499 0.4061 0.5916
Schistosoma mansoni calcium-activated potassium channel 0.2244 0.6346 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0678 0.1544 0.2484
Leishmania major developmentally regulated phosphoprotein-like protein 0.1938 0.5408 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.1938 0.5408 0.5035
Trypanosoma brucei developmentally regulated phosphoprotein 0.1938 0.5408 1
Loa Loa (eye worm) hypothetical protein 0.1938 0.5408 0.8523
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0678 0.1544 0.7944
Echinococcus multilocularis voltage dependent calcium channel subunit 0.3436 1 1
Loa Loa (eye worm) hypothetical protein 0.0692 0.1587 0.2501
Brugia malayi kinase, mitochondrial precursor 0.1938 0.5408 1
Schistosoma mansoni hypothetical protein 0.2244 0.6346 1
Loa Loa (eye worm) hypothetical protein 0.2244 0.6346 1
Loa Loa (eye worm) hypothetical protein 0.042 0.0753 0.1187
Loa Loa (eye worm) hypothetical protein 0.1038 0.2647 0.4172
Echinococcus multilocularis small conductance calcium activated potassium 0.2244 0.6346 0.6048
Echinococcus granulosus small conductance calcium activated potassium 0.2244 0.6346 0.6048

Activities

No activities found for this compound.

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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