Detailed information for compound 2098559

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.544 | Formula: C23H27N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](C1CCOCC1)Nc1nc2c(s1)cc(cc2)c1ccn(c(=O)c1)CC1CC1
  • InChi: 1S/C23H27N3O2S/c1-15(17-7-10-28-11-8-17)24-23-25-20-5-4-18(12-21(20)29-23)19-6-9-26(22(27)13-19)14-16-2-3-16/h4-6,9,12-13,15-17H,2-3,7-8,10-11,14H2,1H3,(H,24,25)/t15-/m0/s1
  • InChiKey: WTFBXXYMHMHBJI-HNNXBMFYSA-N  


Substructure search Similarity search

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 phosphatidylinositol 4-kinase, catalytic, beta Starlite/ChEMBL References
Homo sapiens phosphatidylinositol 4-kinase, catalytic, alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania donovani phosphatidylinositol-kinase domain protein, putative Get druggable targets OG5_128362 All targets in OG5_128362
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Cryptosporidium parvum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania braziliensis phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania mexicana phosphatidylinositol-kinase domain protein, putative Get druggable targets OG5_128362 All targets in OG5_128362
Candida albicans phosphatidyl inositol kinase at the alpha mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania braziliensis phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Plasmodium berghei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Toxoplasma gondii 1-phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Brugia malayi hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Candida albicans Phosphatidylinositol-4-kinase. Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide Get druggable targets OG5_128362 All targets in OG5_128362
Toxoplasma gondii phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Cryptosporidium hominis phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Entamoeba histolytica phosphatidylinositol 4-kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 Get druggable targets OG5_128362 All targets in OG5_128362
Giardia lamblia Phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Candida albicans Phosphatidylinositol-4-kinase. Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma mansoni phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium vivax phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Plasmodium yoelii phosphatidylinositol 4-kinase-related Get druggable targets OG5_127682 All targets in OG5_127682
Neospora caninum hypothetical protein Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127682 All targets in OG5_127682
Plasmodium knowlesi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania major phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Neospora caninum hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania mexicana phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus granulosus phosphatidylinositol 4 kinase alpha Get druggable targets OG5_128362 All targets in OG5_128362
Plasmodium falciparum phosphatidylinositol 4-kinase Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Candida albicans phosphatidyl inositol kinase-like orf at the a mating type-like locus in C. albicans Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus multilocularis Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma mansoni phosphatidylinositol 4-kinase Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania donovani phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Echinococcus granulosus phosphatidylinositol 4 kinase beta Get druggable targets OG5_127682 All targets in OG5_127682
Theileria parva phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania major phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum expressed protein Get druggable targets OG5_128362 All targets in OG5_128362
Babesia bovis phosphatidylinositol 4 kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Trypanosoma congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania infantum phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127682 All targets in OG5_127682
Leishmania infantum phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127682 All targets in OG5_127682
Schistosoma japonicum Phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
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 multilocularis phosphatidylinositol 4 kinase alpha 0.0061 0.7645 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0061 0.7645 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0061 0.7645 1
Echinococcus multilocularis 0.0047 0.4237 0.2767
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.4237 0.2767
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0047 0.4237 0.2767
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0047 0.4237 0.2767
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0061 0.7645 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0041 0.2934 0.2934
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0061 0.7645 1
Giardia lamblia Phosphatidylinositol 4-kinase 0.0047 0.4237 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0047 0.4237 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0061 0.7645 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0037 0.1882 0.1882
Leishmania major phosphatidylinositol 4-kinase, putative 0.0047 0.4237 0.2767
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.4237 0.2767
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0061 0.7645 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0061 0.7645 1
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0047 0.4237 0.2767
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0047 0.4237 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.4237 0.2767
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0061 0.7645 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0047 0.4237 0.2767
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0061 0.7645 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0061 0.7645 1
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0061 0.7645 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 3.7 Inhibition of PI3Kalpha (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay ChEMBL. 26087940
IC50 (binding) > 3.7 Inhibition of PI3Kbeta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay ChEMBL. 26087940
IC50 (binding) > 3.7 Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay ChEMBL. 26087940
IC50 (binding) > 3.7 Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay ChEMBL. 26087940
IC50 (binding) = 4.6 Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay ChEMBL. 26087940
IC50 (binding) = 5.6 Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay ChEMBL. 26087940
IC50 (binding) = 7.4 Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay ChEMBL. 26087940

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.

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