Detailed information for compound 1729411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.533 | Formula: C25H23N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)C)S(=O)(=O)C)N1CCOc2c(C1)cc(cc2)c1ccc2c(c1)[nH]cn2
  • InChi: 1S/C25H23N3O4S/c1-16-11-19(5-8-24(16)33(2,30)31)25(29)28-9-10-32-23-7-4-17(12-20(23)14-28)18-3-6-21-22(13-18)27-15-26-21/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,26,27)
  • InChiKey: SGNJKCSSNPJGSV-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
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
Trichomonas vaginalis phosphatidylinositol kinase, 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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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
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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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 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) 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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
Leishmania infantum 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
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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.0444 0.5406
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0346 0.0745 0.0745
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0346 0.0745 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0157 0.2106
Toxoplasma gondii hypothetical protein 0.0346 0.0745 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0191 0.2565
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.0191 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.0745 0.0741
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.0183 0.2451
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.3809 0.9158 1
Schistosoma mansoni fad oxidoreductase 0.0346 0.0745 0.0745
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0346 0.0745 0.5
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0346 0.0745 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0346 0.0745 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0346 0.0745 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0346 0.0745 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0346 0.0745 1
Loa Loa (eye worm) hypothetical protein 0.0346 0.0745 0.0741
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0346 0.0745 0.5
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0346 0.0745 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0346 0.0745 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0346 0.0745 0.5
Schistosoma mansoni NAD dehydrogenase 0.0346 0.0745 0.0745
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0346 0.0745 0.0741
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0346 0.0745 1
Leishmania major hypothetical protein, conserved 0.0346 0.0745 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0346 0.0745 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0101 0.5294
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0346 0.0745 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0101 0.5294
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.0444 0.0444
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.0191 0.2565
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0346 0.0745 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.0444 0.5406
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0346 0.0745 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0346 0.0745 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0346 0.0745 0.0745
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0346 0.0745 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.0191 0.2565
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.0191 1
Brugia malayi RE18450p 0.0346 0.0745 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.0386 0.0381
Loa Loa (eye worm) hypothetical protein 0.0346 0.0745 0.0741
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0346 0.0745 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.009 0.1207
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0346 0.0745 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0346 0.0745 1
Onchocerca volvulus Putative fad oxidoreductase 0.0346 0.0745 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.0191 0.2565
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0346 0.0745 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0031 0.042
Brugia malayi cDNA sequence BC016226 0.0346 0.0745 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.0191 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0346 0.0745 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0346 0.0745 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0346 0.0745 1
Leishmania major hypothetical protein, conserved 0.0346 0.0745 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0346 0.0745 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0346 0.0745 1
Schistosoma mansoni fad oxidoreductase 0.0346 0.0745 0.0745
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0346 0.0745 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0133 0.1778
Loa Loa (eye worm) hypothetical protein 0.0077 0.009 0.0085
Entamoeba histolytica hypothetical protein 0.0094 0.0133 0.1778

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 459 nM Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 2 hrs by luminescence assay ChEMBL. 23394126
Inhibition (ADMET) Inhibition of CYP2D6 (unknown origin) ChEMBL. 23394126
Inhibition (ADMET) Inhibition of CYP3A4 (unknown origin) ChEMBL. 23394126
Inhibition (ADMET) Inhibition of CYP2C8 (unknown origin) ChEMBL. 23394126
Inhibition (ADMET) Inhibition of CYP2C9 (unknown origin) ChEMBL. 23394126
Stabilty (ADMET) = 68 % Metabolic stability in mouse liver microsomes after 30 mins ChEMBL. 23394126

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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