Detailed information for compound 1789512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.596 | Formula: C28H25N5OS
  • H donors: 0 H acceptors: 2 LogP: 5.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nc(c(s1)c1nc2ccccc2c(=O)n1c1ccccc1)c1ccccc1
  • InChi: 1S/C28H25N5OS/c1-31-16-18-32(19-17-31)28-30-24(20-10-4-2-5-11-20)25(35-28)26-29-23-15-9-8-14-22(23)27(34)33(26)21-12-6-3-7-13-21/h2-15H,16-19H2,1H3
  • InChiKey: OBTKITSWYLIDGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 granulosus sodium bile acid cotransporter 0.1137 1 1
Echinococcus granulosus protein kinase c iota type 0.0723 0.6148 0.6143
Echinococcus multilocularis protein kinase c iota type 0.0723 0.6148 0.6143
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Entamoeba histolytica protein kinase, putative 0.0064 0.0013 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0109 0.0432 0.042
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Echinococcus multilocularis protein kinase c epsilon type 0.0109 0.0432 0.042
Trypanosoma brucei rac serine-threonine kinase, putative 0.0064 0.0013 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.1137 1 1
Schistosoma mansoni sodium-bile acid cotransporter 0.0676 0.571 0.5704
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0432 0.042
Loa Loa (eye worm) hypothetical protein 0.1137 1 1
Entamoeba histolytica protein kinase, putative 0.0064 0.0013 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.1137 1 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0109 0.0432 0.042
Echinococcus granulosus sodium bile acid cotransporter 0.1137 1 1
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Echinococcus granulosus sodium bile acid cotransporter 0.1137 1 1
Brugia malayi protein kinase C II. 0.0109 0.0432 0.042
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0109 0.0432 0.042
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Onchocerca volvulus 0.1137 1 0.5
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0461 0.371 0.3702
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Toxoplasma gondii AGC kinase 0.0064 0.0013 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.1137 1 1
Brugia malayi protein kinase C3,putative 0.0661 0.5568 0.5563
Echinococcus multilocularis sodium bile acid cotransporter 0.1137 1 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0109 0.0432 0.042
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Schistosoma mansoni atypical protein kinase C 0.0768 0.6568 0.6564
Trichomonas vaginalis AGC family protein kinase 0.0064 0.0013 1
Entamoeba histolytica protein kinase, putative 0.0064 0.0013 0.5
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0706 0.5988 0.5983
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0432 0.042
Entamoeba histolytica protein kinase, putative 0.0064 0.0013 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0432 0.042

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 0.86 uM Cytotoxicity against Homo sapiens (human) HEK293 cells assessed as inhibition of cell proliferation after 24 hr by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.