Detailed information for compound 2015515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.388 | Formula: C20H18FN5O
  • H donors: 1 H acceptors: 4 LogP: 2.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1F)CCc1c(C)nc2n(c1C)nc1c2cccn1
  • InChi: 1S/C20H18FN5O/c1-12-14(9-10-18(27)24-17-8-4-3-7-16(17)21)13(2)26-20(23-12)15-6-5-11-22-19(15)25-26/h3-8,11H,9-10H2,1-2H3,(H,24,27)
  • InChiKey: DRDDXWWETZGQET-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pantothenate kinase 3 Starlite/ChEMBL References
Homo sapiens pantothenate kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Trichomonas vaginalis pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Giardia lamblia Pantothenate kinase 4 Get druggable targets OG5_126914 All targets in OG5_126914
Leishmania donovani pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Leishmania mexicana pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Trichomonas vaginalis pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Loa Loa (eye worm) pantothenate kinase Get druggable targets OG5_126914 All targets in OG5_126914
Echinococcus multilocularis pantothenate kinase 4 Get druggable targets OG5_126914 All targets in OG5_126914
Schistosoma mansoni pantothenate kinase Get druggable targets OG5_126914 All targets in OG5_126914
Theileria parva hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Onchocerca volvulus Fumble homolog Get druggable targets OG5_126914 All targets in OG5_126914
Trypanosoma congolense pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Candida albicans putative pantothenate kinase. Get druggable targets OG5_126914 All targets in OG5_126914
Trypanosoma brucei gambiense pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Plasmodium vivax pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Trichomonas vaginalis pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Plasmodium falciparum pantothenate kinase 1, putative Get druggable targets OG5_126914 All targets in OG5_126914
Trypanosoma cruzi pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Plasmodium berghei pantothenate kinase 1, putative Get druggable targets OG5_126914 All targets in OG5_126914
Schistosoma japonicum ko:K09680 type II pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Toxoplasma gondii fumble protein Get druggable targets OG5_126914 All targets in OG5_126914
Babesia bovis hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Trypanosoma brucei pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Plasmodium knowlesi pantothenate kinase 1, putative Get druggable targets OG5_126914 All targets in OG5_126914
Entamoeba histolytica pantothenate kinase 1, putative Get druggable targets OG5_126914 All targets in OG5_126914
Neospora caninum hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Trichomonas vaginalis pantothenate kinase, putative Get druggable targets OG5_126914 All targets in OG5_126914
Candida albicans putative pantothenate kinase. Get druggable targets OG5_126914 All targets in OG5_126914
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126914 All targets in OG5_126914
Leishmania major pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Trypanosoma cruzi pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Schistosoma mansoni pantothenate kinase Get druggable targets OG5_126914 All targets in OG5_126914
Leishmania braziliensis pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Echinococcus granulosus pantothenate kinase 4 Get druggable targets OG5_126914 All targets in OG5_126914
Leishmania infantum pantothenate kinase subunit, putative Get druggable targets OG5_126914 All targets in OG5_126914
Cryptosporidium parvum pantothenate kinase 4, rnaseH fold Get druggable targets OG5_126914 All targets in OG5_126914
Brugia malayi pantothenate kinase family protein Get druggable targets OG5_126914 All targets in OG5_126914
Candida albicans putative pantothenate kinase. Get druggable targets OG5_126914 All targets in OG5_126914
Candida albicans putative pantothenate kinase. Get druggable targets OG5_126914 All targets in OG5_126914

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 pantothenate kinase, putative 0.0188 1 1
Trichomonas vaginalis pantothenate kinase, putative 0.0188 1 1
Plasmodium vivax pantothenate kinase, putative 0.0188 1 0.5
Schistosoma mansoni pantothenate kinase 0.0188 1 0.5
Trypanosoma cruzi pantothenate kinase subunit, putative 0.0188 1 0.5
Echinococcus granulosus pantothenate kinase 4 0.0188 1 0.5
Trypanosoma brucei pantothenate kinase subunit, putative 0.0188 1 0.5
Plasmodium falciparum pantothenate kinase 1, putative 0.0188 1 0.5
Trichomonas vaginalis pantothenate kinase, putative 0.0188 1 1
Trichomonas vaginalis pantothenate kinase, putative 0.0188 1 1
Trichomonas vaginalis pantothenate kinase, putative 0.0188 1 1
Onchocerca volvulus Fumble homolog 0.0188 1 0.5
Giardia lamblia Pantothenate kinase 4 0.0188 1 0.5
Loa Loa (eye worm) pantothenate kinase 0.0188 1 0.5
Echinococcus multilocularis pantothenate kinase 4 0.0188 1 0.5
Trypanosoma cruzi pantothenate kinase subunit, putative 0.0188 1 0.5
Entamoeba histolytica pantothenate kinase 1, putative 0.0188 1 0.5
Leishmania major pantothenate kinase subunit, putative 0.0188 1 0.5
Schistosoma mansoni pantothenate kinase 0.0188 1 0.5
Toxoplasma gondii fumble protein 0.0188 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.55 uM Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay ChEMBL. 25569308
IC50 (binding) = 13.64 uM Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay ChEMBL. 25569308

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

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