Detailed information for compound 1846281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.28 | Formula: C17H14BrN3O4S
  • H donors: 0 H acceptors: 5 LogP: 3.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccn2c(c1)c(/C=C/CS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-])cn2
  • InChi: 1S/C17H14BrN3O4S/c1-12-4-5-15(21(22)23)10-17(12)26(24,25)8-2-3-13-11-19-20-7-6-14(18)9-16(13)20/h2-7,9-11H,8H2,1H3/b3-2+
  • InChiKey: LMIJAEPPXWCTDH-NSCUHMNNSA-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 No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 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
Loa Loa (eye worm) phosphatidylinositol 3 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
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
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
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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, 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) 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
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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta 582 aa 491 aa 25.2 %
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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0277 0.3902 0.6923
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0337 0.5199 0.9418
Loa Loa (eye worm) hypothetical protein 0.0278 0.3922 0.4379
Loa Loa (eye worm) hypothetical protein 0.0184 0.1902 0.2124
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0278 0.3922 0.7129
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.0278 0.3922 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0351 0.5501 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0208 0.2427 0.4087
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0351 0.5501 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0511 0.8957 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0228 0.2858 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0184 0.1902 0.3077
Toxoplasma gondii prostaglandin-E synthase 0.0278 0.3922 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0277 0.3902 0.6923
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0559 1 1
Entamoeba histolytica hypothetical protein 0.0302 0.4458 0.7993
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.011 0.0302 0.055
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0351 0.5501 1
Brugia malayi hypothetical protein 0.0278 0.3922 0.6962
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0559 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0351 0.5501 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0351 0.5501 1
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.0278 0.3922 0.7129
Onchocerca volvulus 0.0278 0.3922 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0136 0.0859 0.107
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0351 0.5501 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0302 0.4458 0.7993
Loa Loa (eye worm) hypothetical protein 0.0167 0.1528 0.1705
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0351 0.5501 1
Trypanosoma brucei Prostaglandin E synthase 0.0278 0.3922 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibition of PI3Kalpha (unknown origin) LITERATURE. No reference
IC50 (binding) > 1 uM Inhibition of PI3Kbeta (unknown origin) LITERATURE. 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.
 
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

No literature references available for this target.

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