Detailed information for compound 921474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.529 | Formula: C25H30N4O6
  • H donors: 1 H acceptors: 3 LogP: 0.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(=O)c1cc(C(Oc2ccccc2OC)C)c2n(c1)c(=O)cc(n2)N1CCOCC1)C
  • InChi: 1S/C25H30N4O6/c1-17(35-21-7-5-4-6-20(21)33-3)19-14-18(25(32)27(2)8-11-30)16-29-23(31)15-22(26-24(19)29)28-9-12-34-13-10-28/h4-7,14-17,30H,8-13H2,1-3H3
  • InChiKey: WWNVOCICQBATNC-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 beta 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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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
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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
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
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family 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 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 alpha, beta, delta, 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
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
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
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0371 0.2004 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.007 0.0149 0.0794
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0351 0.1877 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.007 0.0149 0.0794
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0351 0.1877 1
Leishmania major monoglyceride lipase, putative 0.0351 0.1877 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0305 0.1595 0.8904
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0351 0.1877 1
Plasmodium falciparum esterase, putative 0.0351 0.1877 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0377 0.2367
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.1149 0.7202
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.006 0.0084 0.0449
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0195 0.092 0.4901
Trichomonas vaginalis conserved hypothetical protein 0.0351 0.1877 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0232 0.1149 0.6118
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0337 0.1791 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0232 0.1149 0.6118
Plasmodium vivax PST-A protein 0.0351 0.1877 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0195 0.092 0.4901
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.007 0.0149 0.0794
Schistosoma mansoni fatty-acid amide hydrolase 0.0305 0.1595 0.8904
Loa Loa (eye worm) hypothetical protein 0.0107 0.0377 0.2299
Trypanosoma brucei monoglyceride lipase, putative 0.0351 0.1877 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.1149 0.6118
Plasmodium falciparum lysophospholipase, putative 0.0351 0.1877 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0305 0.1595 0.8904
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0351 0.1877 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0357 0.2241
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0107 0.0377 0.2107
Plasmodium falciparum lysophospholipase, putative 0.0351 0.1877 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0351 0.1877 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0312 0.1642 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0107 0.0377 0.2107
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.007 0.0149 0.0794
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0305 0.1595 0.8904
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0351 0.1877 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.0149 0.0794
Loa Loa (eye worm) phosphatidylinositol 3 0.006 0.0084 0.0513
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0222 0.1084 0.5773
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.007 0.0149 0.0794
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0046 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0351 0.1877 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0337 0.1791 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0351 0.1877 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0486 0.2959
Plasmodium falciparum lysophospholipase, putative 0.0351 0.1877 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0171 0.0771 0.5
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0046 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0083 0.0228 0.1217
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.1149 0.6118
Brugia malayi amidase 0.0305 0.1595 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0351 0.1877 1
Entamoeba histolytica hypothetical protein 0.0208 0.1 0.5324
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0337 0.1791 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.007 0.0149 0.0832
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0232 0.1149 0.6118
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.1667 1 1
Loa Loa (eye worm) hypothetical protein 0.0305 0.1595 0.9712
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.007 0.0149 0.0934
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0208 0.1 0.5324
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0305 0.1595 0.8904
Trypanosoma brucei monoglyceride lipase, putative 0.0351 0.1877 1
Schistosoma mansoni amidase 0.0305 0.1595 0.8904
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.1149 0.6118
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.007 0.0149 0.0794
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0351 0.1877 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of human recombinant PI3Kbeta assessed as PIP3 production by AlphaScreen assay ChEMBL. 25042253
IC50 (binding) = 2.5 uM Inhibition of human recombinant PI3Kalpha assessed as PIP3 production by AlphaScreen assay ChEMBL. 25042253

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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