Detailed information for compound 1962652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.601 | Formula: C24H24N4O5S2
  • H donors: 2 H acceptors: 6 LogP: 3.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1)CCS(=O)(=O)C
  • InChi: 1S/C24H24N4O5S2/c1-33-18-13-12-17(14-15-34(2,29)30)22(16-18)27-23-24(26-21-11-7-6-10-20(21)25-23)28-35(31,32)19-8-4-3-5-9-19/h3-13,16H,14-15H2,1-2H3,(H,25,27)(H,26,28)
  • InChiKey: HSCMHPBAVIFHKC-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 gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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
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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, 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 alpha, beta, delta, 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
Loa Loa (eye worm) hypothetical protein 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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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 granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0113 0.141 0.6931
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0537 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0142 0.1997 0.1928
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0142 0.1997 0.1928
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0142 0.1997 1
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0421 0.765 0.765
Schistosoma mansoni serine/threonine protein kinase 0.0421 0.765 0.7629
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0142 0.1997 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0537 1 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0142 0.1997 0.1122
Loa Loa (eye worm) phosphatidylinositol 3 0.0113 0.141 0.141
Schistosoma mansoni serine/threonine protein kinase 0.0537 1 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0068 0.051 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0097 0.1097 0.5294
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0092 0.0985 0.0907
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0142 0.1997 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0421 0.765 0.7629
Loa Loa (eye worm) hypothetical protein 0.005 0.0136 0.0136
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0142 0.1997 0.1122
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0063 0.0398 0.1637
Loa Loa (eye worm) hypothetical protein 0.0092 0.0985 0.0985
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0142 0.1997 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0047 0.0085 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0113 0.141 0.6931
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0047 0.0085 0.0426
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0537 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0421 0.765 0.7393
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0142 0.1997 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0142 0.1997 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0138 0.1912 0.9555
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0097 0.1097 0.5294
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0421 0.765 0.7393

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 42 nM BindingDB_Patents: Biological Assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin. ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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