Detailed information for compound 1502337

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.552 | Formula: C27H31N3O6
  • H donors: 1 H acceptors: 2 LogP: 2.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(ccc1NC(=O)CN1CCOCC1)c1cccc2c1oc(cc2=O)N1CCOCC1
  • InChi: 1S/C27H31N3O6/c1-2-35-24-16-19(6-7-22(24)28-25(32)18-29-8-12-33-13-9-29)20-4-3-5-21-23(31)17-26(36-27(20)21)30-10-14-34-15-11-30/h3-7,16-17H,2,8-15,18H2,1H3,(H,28,32)
  • InChiKey: RMKWCFQVLOKCHU-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 protein kinase, DNA-activated, catalytic polypeptide Starlite/ChEMBL References
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
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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
Loa Loa (eye worm) phosphatidylinositol 3 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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
Trichomonas vaginalis phosphatidylinositol 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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
Loa Loa (eye worm) 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 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
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0115 0.2861 0.9193
Onchocerca volvulus Multiple C2 domain and transmembrane region protein homolog 0.0035 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0057 0.0781 0.2511
Plasmodium vivax perforin-like protein 3 0.0121 0.3049 1
Plasmodium vivax perforin-like protein 4 0.0121 0.3049 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.2658 0.8541
Onchocerca volvulus 0.0035 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0098 0.2257 0.7252
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0122 0.3112 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.3112 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0078 0.155 0.2279
Onchocerca volvulus 0.0035 0 0.5
Onchocerca volvulus Putative cc2d1b protein 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Plasmodium vivax perforin-like protein 2 0.0121 0.3049 1
Plasmodium falciparum perforin-like protein 4 0.0121 0.3049 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0044 0.0325 1
Plasmodium falciparum perforin-like protein 1 0.0121 0.3049 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0122 0.3112 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0044 0.0325 0.1045
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0061 0.0945 0.5
Plasmodium vivax perforin-like protein 1 0.0121 0.3049 1
Plasmodium falciparum perforin-like protein 5 0.0121 0.3049 1
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0121 0.3049 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0052 0.0088
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.1637 0.1637
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1637 0.2753
Onchocerca volvulus 0.0035 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0044 0.0325 0.1045
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.1637 0.1637
Plasmodium vivax perforin-like protein 5 0.0121 0.3049 1
Chlamydia trachomatis hypothetical protein 0.0121 0.3049 0.5
Toxoplasma gondii perforin-like protein PLP1 0.0121 0.3049 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0122 0.3112 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0251 0.0422
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0122 0.3112 1
Plasmodium falciparum perforin-like protein 3 0.0121 0.3049 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0044 0.0325 0.1045
Echinococcus granulosus macrophage expressed protein 0.0121 0.3049 0.3049
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0044 0.0325 0.1045
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0036 0.0052 0.0169
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.2464 0.7918
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0227 0.6801 0.6801
Onchocerca volvulus 0.0035 0 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0227 0.6801 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0122 0.3112 1
Onchocerca volvulus 0.0035 0 0.5
Leishmania major hypothetical protein, conserved 0.0117 0.2931 1
Echinococcus multilocularis macrophage expressed protein 0.0121 0.3049 0.3049
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.3112 1
Schistosoma mansoni hypothetical protein 0.0121 0.3049 0.4483
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0044 0.0325 0.1045
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0085 0.1801 0.5786
Onchocerca volvulus 0.0035 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0085 0.1801 0.5786
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0044 0.0325 0.1045
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.5945 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0325 0.1045
Plasmodium falciparum perforin-like protein 2 0.0121 0.3049 1
Entamoeba histolytica hypothetical protein 0.0098 0.2257 0.7252
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0227 0.6801 0.6801
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.2839 0.9124
Onchocerca volvulus 0.0035 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.28 uM Inhibition of DNA-PK ChEMBL. 21216595
IC50 (binding) = 0.47 uM Inhibition of PI3Kalpha after 80 mins ChEMBL. 21216595

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.