Detailed information for compound 1625301

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.437 | Formula: C19H19N3O3S
  • H donors: 1 H acceptors: 5 LogP: 2.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCN(CC1)c1nc2ccccc2nc1S(=O)(=O)c1ccccc1
  • InChi: 1S/C19H19N3O3S/c23-14-10-12-22(13-11-14)18-19(21-17-9-5-4-8-16(17)20-18)26(24,25)15-6-2-1-3-7-15/h1-9,14,23H,10-13H2
  • InChiKey: RHAYYEPUCOAIQU-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-4,5-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
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
Leishmania infantum phosphatidylinositol 3-kinase 2, 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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 granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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 multilocularis phosphatidylinositol 4,5 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
Loa Loa (eye worm) hypothetical protein 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 mexicana 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
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 hypothetical protein 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
Schistosoma mansoni serine/threonine protein kinase 0.0517 0.3159 0.3159
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.0521 0.0521
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.121 0.1518
Trichomonas vaginalis CAMK family protein kinase 0.1037 0.6605 0.6605
Schistosoma mansoni serine/threonine protein kinase 0.0517 0.3159 0.3159
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.121 0.121
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0521 1
Schistosoma mansoni serine/threonine protein kinase 0.0517 0.3159 0.3159
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.0521 1
Loa Loa (eye worm) hypothetical protein 0.0513 0.3133 0.3123
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0276 0.0276
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.0521 0.0521
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.0521 0.0521
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0517 0.3159 0.4581
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.0116 0.5
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0517 0.3159 0.4581
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0 0.5
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0428 0.0428
Trichomonas vaginalis CAMK family protein kinase 0.1037 0.6605 0.6605
Schistosoma mansoni hypothetical protein 0.0513 0.3133 0.3133
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0517 0.3159 0.4581
Brugia malayi Kinase associated domain 1 family protein 0.0513 0.3133 0.3133
Entamoeba histolytica hypothetical protein 0.0094 0.0361 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0521 1
Trichomonas vaginalis CAMK family protein kinase 0.155 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0361 0.6931
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0276 0.0276
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.155 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.0498 0.9555
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.121 0.1518
Loa Loa (eye worm) hypothetical protein 0.0077 0.0245 0.0232
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0085 0.1637
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.1051 0.1038
Schistosoma mansoni hypothetical protein 0.0513 0.3133 0.3133
Echinococcus multilocularis hypothetical protein 0.0513 0.3133 0.4541
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0517 0.3159 0.4581
Schistosoma mansoni serine/threonine kinase 0.155 1 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.1037 0.6605 1
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.1037 0.6605 1
Schistosoma mansoni serine/threonine protein kinase 0.0517 0.3159 0.3159
Echinococcus granulosus calcium activated potassium channel 0.0517 0.3159 0.4581
Schistosoma mansoni serine/threonine protein kinase 0.0517 0.3159 0.3159
Echinococcus multilocularis calcium activated potassium channel 0.0517 0.3159 0.4581
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.0521 0.0521
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.0245 0.0245

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.079 uM Inhibition of PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay ChEMBL. 22480851
IC50 (functional) = 4.98 uM Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 22480851
Ratio IC50 (binding) = 6 Ratio of IC50 for WR1 to compound IC50 for PI3Kalpha using diC8-PI(4,5)P2 as substrate after 3 hrs by competitive fluorescence polarization assay ChEMBL. 22480851

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22480851

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.