Detailed information for compound 1833354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.472 | Formula: C21H19N5O4S
  • H donors: 2 H acceptors: 4 LogP: 1.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ncc(cc1NS(=O)(=O)C)c1ccc2c(c1)c(=O)n(c(n2)N)c1ccccc1
  • InChi: 1S/C21H19N5O4S/c1-30-19-18(25-31(2,28)29)11-14(12-23-19)13-8-9-17-16(10-13)20(27)26(21(22)24-17)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H2,22,24)
  • InChiKey: CVFBATDOQSKZOU-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

Species Target name Source Bibliographic reference
Homo sapiens phosphatidylinositol 4-kinase, catalytic, alpha Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania donovani phosphatidylinositol-kinase domain protein, putative Get druggable targets OG5_128362 All targets in OG5_128362
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K00888 phosphatidylinositol 4-kinase [EC2.7.1.67], putative Get druggable targets OG5_128362 All targets in OG5_128362
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum 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
Neospora caninum hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128362 All targets in OG5_128362
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 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
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania braziliensis phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha Get druggable targets OG5_128362 All targets in OG5_128362
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum expressed protein 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
Brugia malayi hypothetical protein 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
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania infantum phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 4-kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 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 congolense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma japonicum ko:K00922 phosphatidylinositol-4,5-bisphosphate 3-kinase [EC2.7.1.153], putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol kinase, putative Get druggable targets OG5_128362 All targets in OG5_128362
Schistosoma mansoni phosphatidylinositol 4-kinase 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative Get druggable targets OG5_127444 All targets in OG5_127444
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Trypanosoma brucei gambiense phosphatidylinositol 4-kinase alpha, putative Get druggable targets OG5_128362 All targets in OG5_128362
Leishmania major 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
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 phosphatidylinositol 3-kinase, putative 0.0078 0.2874 0.2348
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0078 0.2874 0.0916
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0123 0.6228 0.5949
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.2156 0.0159
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0128 0.6647 0.6399
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0162 0.9155 0.9092
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0069 0.2156 0.1577
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.2156 0.0159
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0049 0.0687 0.5
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0049 0.0687 0.5
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0069 0.2156 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0078 0.2874 0.2348
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0069 0.2156 0.1577
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0123 0.6228 0.5191
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0123 0.6228 0.5949
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0078 0.2874 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0049 0.0687 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0099 0.446 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0078 0.2874 0.2348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.4041 0.3601
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0144 0.7813 0.7652
Loa Loa (eye worm) phosphatidylinositol 3 0.0144 0.7813 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0069 0.2156 0.1577
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0069 0.2156 0.1577
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0069 0.2156 0.1577
Loa Loa (eye worm) phosphatidylinositol 3 0.0067 0.2029 0.1822
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0128 0.6647 0.6399
Loa Loa (eye worm) hypothetical protein 0.0123 0.6228 0.7758
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0069 0.2156 0.1577
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0078 0.2874 0.2348
Entamoeba histolytica hypothetical protein 0.0144 0.7813 0.7652
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0078 0.2874 0.2348
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0078 0.2874 0.1061
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0069 0.2156 0.2001
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0049 0.0687 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0078 0.2874 0.2348

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.1 Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrate preincubated for 30 mins followed by substrate addition measured after 45 to 60 mins ChEMBL. 23944386
IC50 (binding) = 7.7 Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-phosphatidylinositol as substrate preincubated for 30 mins followed by substrate addition measured after 180 mins by luminescence assay ChEMBL. 23944386

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.