Detailed information for compound 341278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.446 | Formula: C24H21FN4O5
  • H donors: 1 H acceptors: 4 LogP: 3.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1cccc(c1)NC(=O)C)c1ccc(cc1)F
  • InChi: 1S/C24H21FN4O5/c1-3-32-14-29-22(21(23(31)34-29)16-7-9-17(25)10-8-16)20-11-12-26-24(28-20)33-19-6-4-5-18(13-19)27-15(2)30/h4-13H,3,14H2,1-2H3,(H,27,30)
  • InChiKey: PILQRCMEERZOHN-UHFFFAOYSA-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
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0123 0.7586 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.01 0.5043 0.1802
Plasmodium falciparum glycogen synthase kinase 3 0.01 0.5043 1
Trichomonas vaginalis CMGC family protein kinase 0.01 0.5043 0.2999
Plasmodium vivax farnesyltransferase beta subunit, putative 0.009 0.3954 0.784
Giardia lamblia Kinase, CMGC GSK 0.01 0.5043 1
Brugia malayi intracellular kinase 0.01 0.5043 0.2999
Echinococcus multilocularis protein kinase shaggy 0.01 0.5043 0.2999
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0123 0.7586 1
Trypanosoma cruzi lanosterol synthase, putative 0.0145 1 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.01 0.5043 0.5206
Entamoeba histolytica protein kinase domain containing protein 0.01 0.5043 0.2999
Echinococcus granulosus protein kinase shaggy 0.01 0.5043 0.2999
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.01 0.5043 0.2999
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.5043 0.2999
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.5043 0.2999
Trypanosoma brucei protein kinase, putative 0.01 0.5043 0.1802
Trichomonas vaginalis CMGC family protein kinase 0.01 0.5043 0.2999
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0123 0.7586 1
Trypanosoma brucei lanosterol synthase 0.0145 1 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.01 0.5043 1
Trypanosoma cruzi lanosterol synthase, putative 0.0145 1 1
Leishmania major lanosterol synthase, putative 0.0109 0.6046 1
Entamoeba histolytica protein kinase, putative 0.01 0.5043 0.2999
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.01 0.5043 0.2999
Entamoeba histolytica protein kinase domain containing protein 0.01 0.5043 0.2999
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0123 0.7586 1
Onchocerca volvulus 0.01 0.5043 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.01 0.5043 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.01 0.5043 0.2999
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0123 0.7586 1
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0123 0.7586 1
Giardia lamblia Kinase, CMGC GSK 0.01 0.5043 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0123 0.7586 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0123 0.7586 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.46 uM Inhibitory activity of the compound against LPS-stimulated TNF-alpha production in human monocytic THP-1 cells ChEMBL. 15837333
IC50 (functional) = 0.46 uM Inhibitory activity of the compound against LPS-stimulated TNF-alpha production in human monocytic THP-1 cells ChEMBL. 15837333

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15837333

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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