Detailed information for compound 356420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.367 | Formula: C17H21N3O3
  • H donors: 2 H acceptors: 3 LogP: 0.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c(c1=O)ccc(c2)C)C[C@H]1NCCC[C@@H]1O
  • InChi: 1S/C17H21N3O3/c1-11-4-5-13-14(7-11)19-10-20(17(13)23)9-12(21)8-15-16(22)3-2-6-18-15/h4-5,7,10,15-16,18,22H,2-3,6,8-9H2,1H3/t15-,16+/m1/s1
  • InChiKey: VBRFPANUBPSVNZ-CVEARBPZSA-N  


Substructure search Similarity search

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 protein kinase shaggy 0.190412 1 1
Giardia lamblia Kinase, CMGC GSK 0.190412 1 0.5
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.190412 1 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.190412 1 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.190412 1 0.5
Trypanosoma brucei protein kinase, putative 0.190412 1 0.5
Brugia malayi intracellular kinase 0.190412 1 1
Entamoeba histolytica protein kinase domain containing protein 0.190412 1 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.190412 1 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.190412 1 0.5
Giardia lamblia Kinase, CMGC GSK 0.190412 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.190412 1 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.190412 1 1
Entamoeba histolytica protein kinase, putative 0.190412 1 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.190412 1 0.5
Echinococcus granulosus glycogen synthase kinase 3 beta 0.190412 1 1
Onchocerca volvulus 0.190412 1 1
Loa Loa (eye worm) hypothetical protein 0.113127 0.562801 0.562801
Loa Loa (eye worm) CMGC/GSK protein kinase 0.190412 1 1
Echinococcus granulosus protein kinase shaggy 0.190412 1 1
Onchocerca volvulus Bile acid receptor homolog 0.113127 0.562801 0.562801
Entamoeba histolytica protein kinase domain containing protein 0.190412 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.190412 1 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.190412 1 0.5
Brugia malayi ecdysteroid receptor 0.113127 0.562801 0.562801

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2 nM Antimalarial activity against chloroquine sensitive Plasmodium falciparum D6 ChEMBL. 16434194
IC50 (functional) = 2 nM Antimalarial activity against chloroquine sensitive Plasmodium falciparum D6 ChEMBL. 16434194
IC50 (functional) = 2.2 nM Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 ChEMBL. 16434194
IC50 (functional) = 2.2 nM Antimalarial activity against chloroquine resistant Plasmodium falciparum W2 ChEMBL. 16434194
IC50 (functional) = 117 nM Cytotoxicity against rat hepatocytes ChEMBL. 16434194

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 16434194

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

1 literature reference was collected for this gene.

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