Detailed information for compound 1829599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 308.335 | Formula: C17H16N4O2
  • H donors: 1 H acceptors: 4 LogP: 1.95 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1c1nc(N2CCOCC2)c2c(n1)cccn2
  • InChi: 1S/C17H16N4O2/c22-14-6-2-1-4-12(14)16-19-13-5-3-7-18-15(13)17(20-16)21-8-10-23-11-9-21/h1-7,22H,8-11H2
  • InChiKey: CAADCUOKCJXUCX-UHFFFAOYSA-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-4,5-bisphosphate 3-kinase, catalytic subunit 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
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) phosphatidylinositol 3 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 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
Leishmania infantum phosphatidylinositol 3-kinase 2, 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 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
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
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
Leishmania donovani phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica phosphatidylinositol 3-kinase, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi Monooxygenase, putative 0.0139 0.3178 0.464
Toxoplasma gondii FAD binding domain-containing protein 0.0139 0.3178 1
Mycobacterium ulcerans hypothetical protein 0.0139 0.3178 0.5
Wolbachia endosymbiont of Brugia malayi 2-polyprenyl-6-methoxyphenol 4-hydroxylase 0.0139 0.3178 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.3178 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0087 0.1608 0.2348
Mycobacterium leprae possibleputative FAD-linked oxidoreductase 0.0139 0.3178 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.026 0.6848 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0139 0.3178 0.5
Loa Loa (eye worm) hypothetical protein 0.0139 0.3178 0.3787
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0115 0.2466 0.3601
Entamoeba histolytica hypothetical protein 0.0207 0.524 0.7652
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.026 0.6848 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0126 0.2774 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0179 0.4382 0.6399
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.026 0.6848 1
Mycobacterium ulcerans FAD-dependent oxidoreductase 0.0139 0.3178 0.5
Echinococcus multilocularis protein MICAL 3 0.0139 0.3178 0.3178
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0087 0.1608 0.5061
Plasmodium vivax hypothetical protein, conserved 0.0139 0.3178 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0169 0.4074 0.5949
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0087 0.1608 0.1608
Loa Loa (eye worm) phosphatidylinositol 3 0.0079 0.1375 0.1638
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0364 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0087 0.1608 0.2348
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.2127 0.3105
Plasmodium falciparum FAD-dependent monooxygenase, putative 0.0139 0.3178 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0087 0.1608 0.2348
Toxoplasma gondii FAD binding domain-containing protein 0.0139 0.3178 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.026 0.6848 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.026 0.6848 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0087 0.1608 0.2348
Loa Loa (eye worm) phosphatidylinositol 3 0.0311 0.8392 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0139 0.3178 0.5
Schistosoma mansoni hypothetical protein 0.0139 0.3178 0.3178
Leishmania major hypothetical protein, conserved 0.0139 0.3178 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0079 0.1375 0.2008
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0179 0.4382 0.6399
Trypanosoma cruzi hypothetical protein, conserved 0.0139 0.3178 0.464
Trypanosoma brucei Monooxygenase, putative 0.0139 0.3178 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.026 0.6848 1
Mycobacterium ulcerans oxidoreductase GMC-type 0.0139 0.3178 0.5
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0169 0.4074 0.4074
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0087 0.1608 0.2348
Echinococcus granulosus ubiquinone biosynthesis monooxygenase COQ6 0.0139 0.3178 0.3178
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0364 1 1
Mycobacterium ulcerans FAD-linked oxidoreductase 0.0139 0.3178 0.5
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0169 0.4074 0.4074
Trypanosoma brucei kynurenine 3-monooxygenase, putative 0.0139 0.3178 1
Plasmodium vivax FAD-dependent monooxygenase, putative 0.0139 0.3178 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0087 0.1608 0.2348
Echinococcus granulosus protein MICAL 3 0.0139 0.3178 0.3178
Mycobacterium ulcerans oxidoreductase 0.0139 0.3178 0.5
Mycobacterium ulcerans oxidoreductase 0.0139 0.3178 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0139 0.3178 0.5
Leishmania major hypothetical protein, conserved 0.0139 0.3178 1
Chlamydia trachomatis monooxygenase 0.0139 0.3178 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.4074 0.4854
Echinococcus multilocularis ubiquinone biosynthesis monooxygenase COQ6 0.0139 0.3178 0.3178
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0087 0.1608 0.2348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0207 0.524 0.7652
Schistosoma mansoni monoxygenase 0.0139 0.3178 0.3178
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0252 0.6615 0.966
Mycobacterium ulcerans hypothetical protein 0.0139 0.3178 0.5
Mycobacterium ulcerans hypothetical protein 0.0139 0.3178 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.1748 0.2083
Mycobacterium tuberculosis Possible oxidoreductase 0.0139 0.3178 0.5
Mycobacterium ulcerans membrane-associated oxidoreductase 0.0139 0.3178 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.026 0.6848 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.36 uM Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 24345273
IC50 (binding) = 18.6 uM Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 24345273
IC50 (binding) = 24.03 uM Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay ChEMBL. 24345273

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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