Detailed information for compound 1721329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.496 | Formula: C22H29N5O5
  • H donors: 4 H acceptors: 4 LogP: 1.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1C[C@@H](O[C@@H]1CNC(=O)Nc1ccc(cc1)N1CCCCC1)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C22H29N5O5/c1-14-13-27(22(31)25-20(14)29)19-11-17(28)18(32-19)12-23-21(30)24-15-5-7-16(8-6-15)26-9-3-2-4-10-26/h5-8,13,17-19,28H,2-4,9-12H2,1H3,(H2,23,24,30)(H,25,29,31)/t17-,18+,19+/m0/s1
  • InChiKey: UTKDDWILEBODKY-IPMKNSEASA-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
Trichomonas vaginalis conserved hypothetical protein 0.0838 0.9844 0.9844
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0845 1 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0716 0.7248 0.652
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0845 1 1
Entamoeba histolytica p21-activated kinase 0.0845 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0475 0.2091 0.2091
Giardia lamblia Kinase, STE STE20 0.0845 1 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0845 1 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0716 0.7248 0.6651
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0845 1 1
Entamoeba histolytica protein kinase, putative 0.0845 1 1
Schistosoma mansoni protein kinase 0.0845 1 1
Trichomonas vaginalis STE family protein kinase 0.0845 1 1
Trichomonas vaginalis STE family protein kinase 0.0845 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0475 0.2091 0.2091
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0845 1 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0845 1 1
Trichomonas vaginalis STE family protein kinase 0.0845 1 1
Loa Loa (eye worm) hypothetical protein 0.0838 0.9844 1
Trypanosoma cruzi p21-activated kinase 3, putative 0.0475 0.2091 0.5
Schistosoma mansoni protein kinase 0.0845 1 1
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0475 0.2091 0.2091
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0475 0.2091 0.5
Trichomonas vaginalis STE family protein kinase 0.0845 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 50 uM Cytotoxicity against human MRC5 cells ChEMBL. 23240776
EC50 (functional) = 4.8 uM Antimalarial activity against erythrocytic stages of Plasmodium falciparum 3D7 infected in human O positive RBC after 48 hrs by SYBR-green assay ChEMBL. 23240776

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 23240776

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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