Detailed information for compound 1507726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.437 | Formula: C21H20N8O
  • H donors: 2 H acceptors: 5 LogP: 1.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cnc(cn1)c1cc(Nc2cnc3c(c2)cccc3)nc(n1)N1CCOCC1
  • InChi: 1S/C21H20N8O/c22-19-13-24-18(12-25-19)17-10-20(28-21(27-17)29-5-7-30-8-6-29)26-15-9-14-3-1-2-4-16(14)23-11-15/h1-4,9-13H,5-8H2,(H2,22,25)(H,26,27,28)
  • InChiKey: GTSVWFMEUUHFOQ-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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
Trichomonas vaginalis phosphatidylinositol kinase, 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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
Loa Loa (eye worm) phosphatidylinositol 3 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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
Entamoeba histolytica 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
Entamoeba histolytica hypothetical protein 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
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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
Leishmania mexicana phosphatidylinositol 3-kinase, 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
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 brucei phosphatidylinositol 3-kinase, putative 0.004 0.0611 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.4652 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.4652 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4652 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0116 0.4523 0.499
Schistosoma mansoni voltage-gated potassium channel 0.0126 0.5069 0.4915
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.151 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0116 0.4523 0.4352
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.2513 0.228
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.3412 0.6931
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.4652 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.2513 0.2614
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.275 0.5294
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0611 0.0426
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.4132 0.8713
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.4472 0.9555
Loa Loa (eye worm) hypothetical protein 0.0042 0.0719 0.0494
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.4652 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.1273 0.1637
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.2513 0.5082
Entamoeba histolytica hypothetical protein 0.0094 0.3412 0.6931
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.2513 0.228
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0611 0.0711
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3928 0.8336
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4652 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0116 0.4523 0.4352
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0611 0.0319
Schistosoma mansoni voltage-gated potassium channel 0.0126 0.5069 0.4915
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.4652 1
Loa Loa (eye worm) hypothetical protein 0.01 0.3738 0.4063
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.876 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0431 0.0153
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0108 0.4132 0.8713
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0116 0.4523 0.9703
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.275 0.5294

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.36 uM Antiproliferative activity against human A2780 cells ChEMBL. 24900252
EC50 (binding) = 3.3 uM Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr ChEMBL. 24900252
IC50 (binding) = 0.044 uM Inhibition of PI3Kalpha after 15 mins ChEMBL. 24900252

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900252

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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