Detailed information for compound 1600392

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.531 | Formula: C22H27N3O7S
  • H donors: 2 H acceptors: 6 LogP: 1.68 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C(C(=O)C1=O)N[C@H](C(=O)NN(C(=O)/C=C/S(=O)(=O)C)Cc1ccccc1)CC(C)C
  • InChi: 1S/C22H27N3O7S/c1-14(2)12-16(23-18-19(27)20(28)21(18)32-3)22(29)24-25(13-15-8-6-5-7-9-15)17(26)10-11-33(4,30)31/h5-11,14,16,23H,12-13H2,1-4H3,(H,24,29)/b11-10+/t16-/m0/s1
  • InChiKey: FRKRQKSNOGNZST-OFAQMXQXSA-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 multilocularis sodium:glucose cotransporter 2 0.2842 1 1
Loa Loa (eye worm) hypothetical protein 0.0641287 0.23518 1
Echinococcus granulosus sodium:glucose cotransporter 0.251315 1 1
Schistosoma mansoni inositol transporter 0.2842 1 1
Onchocerca volvulus 0.0641287 0.23518 0.5
Echinococcus multilocularis sodium:glucose cotransporter 2 0.251315 1 1
Brugia malayi GH02984p 0.0641287 0.23518 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.251315 1 1
Brugia malayi Sodium:solute symporter family protein 0.0725 0.2341 1
Onchocerca volvulus 0.0725 0.2341 0.5
Echinococcus multilocularis sodium:myo inositol cotransporter 0.2842 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0641287 0.23518 0.5
Schistosoma mansoni inositol transporter 0.251315 1 1
Loa Loa (eye worm) hypothetical protein 0.0725 0.2341 1
Schistosoma mansoni inositol transporter 0.251315 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.251315 1 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.251315 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.2842 1 1
Brugia malayi GH02984p 0.0725 0.2341 1
Echinococcus granulosus solute carrier family 5 0.2842 1 1
Brugia malayi Sodium:solute symporter family protein 0.0641287 0.23518 1
Loa Loa (eye worm) hypothetical protein 0.0641287 0.23518 1
Echinococcus multilocularis solute carrier family 5 0.251315 1 1
Loa Loa (eye worm) hypothetical protein 0.0725 0.2341 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.2842 1 1
Echinococcus multilocularis solute carrier family 5 0.2842 1 1
Echinococcus granulosus solute carrier family 5 0.251315 1 1
Schistosoma mansoni inositol transporter 0.2842 1 1
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0725 0.2341 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiplasmodial activity against ring stage Plasmodium falciparum W2 infected in human red blood cells after 48 hrs by flow cytometry ChEMBL. 22071522

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22071522

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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