Detailed information for compound 976574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.855 | Formula: C18H23ClN4
  • H donors: 1 H acceptors: 3 LogP: 5.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(nc(c1Cl)NCCC1CCCCC1)c1ccccn1
  • InChi: 1S/C18H23ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h5-6,9,11,14H,2-4,7-8,10,12H2,1H3,(H,21,22,23)
  • InChiKey: ZDJSDCUZYDCRRZ-UHFFFAOYSA-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
Entamoeba histolytica protein kinase, putative 0.000854379 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0158769 1 1
Schistosoma mansoni hypothetical protein 0.0158769 1 1
Loa Loa (eye worm) hypothetical protein 0.00454499 0.245672 0.245672
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0102365 0.624538 0.624538
Echinococcus multilocularis small conductance calcium activated potassium 0.0158769 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.0015145 0.043942 0.043942
Loa Loa (eye worm) hypothetical protein 0.00533612 0.298336 0.298336
Entamoeba histolytica protein kinase, putative 0.000854379 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0054554 0.306276 0.306276
Entamoeba histolytica protein kinase, putative 0.000854379 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0158769 1 1
Loa Loa (eye worm) hypothetical protein 0.0039409 0.205461 0.205461
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.0158769 1 1
Echinococcus granulosus protein kinase C gamma type 0.00485132 0.266064 0.266064
Echinococcus multilocularis serine threonine protein kinase 0.00485132 0.266064 0.266064
Loa Loa (eye worm) hypothetical protein 0.00591136 0.336628 0.336628
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0015145 0.043942 0.043942
Entamoeba histolytica protein kinase, putative 0.000854379 0 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0015145 0.043942 0.043942
Toxoplasma gondii AGC kinase 0.000854379 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0015145 0.043942 0.043942
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Brugia malayi Protein kinase c protein 2 0.00461945 0.250629 1
Brugia malayi protein kinase C II. 0.0015145 0.043942 0.175326
Trypanosoma brucei rac serine-threonine kinase, putative 0.000854379 0 0.5
Echinococcus granulosus Protein kinase C brain isozyme 0.0054554 0.306276 0.306276
Echinococcus multilocularis RNA directed DNA polymerase 0.0039409 0.205461 0.205461
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0039409 0.205461 0.205461
Loa Loa (eye worm) hypothetical protein 0.00432512 0.231037 0.231037
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0054554 0.306276 0.306276
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.00401537 0.210417 0.210417
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Echinococcus granulosus protein kinase c iota type 0.00145846 0.0402118 0.0402118
Schistosoma mansoni atypical protein kinase C 0.00145846 0.0402118 0.0402118
Echinococcus granulosus RNA directed DNA polymerase 0.0039409 0.205461 0.205461
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Echinococcus multilocularis protein kinase c iota type 0.00145846 0.0402118 0.0402118
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0054554 0.306276 0.306276
Trichomonas vaginalis AGC family protein kinase 0.000854379 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.26 uM Antileishmanial activity against Leishmania donovani ChEMBL. 19091562
IC50 (functional) = 2.3 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 ChEMBL. 19091562

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 19091562
Leishmania donovani ChEMBL23 19091562

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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