Detailed information for compound 1580983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.45 | Formula: C21H24F2N6O3
  • H donors: 0 H acceptors: 3 LogP: 2.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1nc(n2c1nc(cc(n1)N1CCOCC1)N1CCOCC1)C(F)F
  • InChi: 1S/C21H24F2N6O3/c1-30-15-4-2-3-14-18(15)26-20(19(22)23)29(14)21-24-16(27-5-9-31-10-6-27)13-17(25-21)28-7-11-32-12-8-28/h2-4,13,19H,5-12H2,1H3
  • InChiKey: JSWNWCNNTRZAFX-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
Mus musculus phosphatidylinositol 3-kinase, catalytic, alpha polypeptide Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
Loa Loa (eye worm) hypothetical protein 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
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 phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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 hypothetical protein 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 3-kinase class, 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
Loa Loa (eye worm) phosphatidylinositol 3 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 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 3-kinase, catalytic, alpha polypeptide 1068 aa 927 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0599 0.1106 0.4432
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0599 0.1106 0.2312
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0599 0.1106 0.2312
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0077 0.0077
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.2359 0.4783 1
Trypanosoma cruzi hypothetical protein, conserved 0.0599 0.1106 0.2312
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0599 0.1106 0.4432
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0599 0.1106 0.1036
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.0071 0.0071
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.2359 0.4783 1
Schistosoma mansoni choline o-acyltransferase 0.0599 0.1106 1
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1264 0.2495 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0337 0.0556 0.1018
Trypanosoma cruzi hypothetical protein, conserved 0.0599 0.1106 0.2312
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2359 0.4783 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.1264 0.2495 0.5215
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.0339 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0232 0.0339 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0114 0.0037
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0171 0.0211 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0232 0.0339 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.1264 0.2495 0.5137
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.1264 0.2495 0.5137
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.0339 0.0708
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.2359 0.4783 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0599 0.1106 0.2312
Onchocerca volvulus 0.0599 0.1106 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0312 0.0506 0.0432
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0232 0.0339 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.2359 0.4783 1
Trypanosoma cruzi hypothetical protein, conserved 0.0599 0.1106 0.2312
Brugia malayi Choline O-acetyltransferase 0.0599 0.1106 0.1106
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0208 0.0288 0.8509
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0599 0.1106 0.4432
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0599 0.1106 0.2312
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0195 0.0261 0.7714
Onchocerca volvulus 0.0599 0.1106 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0599 0.1106 0.2312
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0083 0.0027 0.0795
Entamoeba histolytica hypothetical protein 0.0208 0.0288 0.8509
Brugia malayi Choline O-acetyltransferase 0.0599 0.1106 0.1106
Echinococcus granulosus choline O acetyltransferase 0.0599 0.1106 0.2185
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0195 0.0261 0.7714
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0232 0.0339 0.0708
Onchocerca volvulus 0.0599 0.1106 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.0339 0.0339
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1264 0.2495 0.2495
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0337 0.0556 0.1018
Leishmania major carnitine palmitoyltransferase-like protein 0.1264 0.2495 0.3777
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0599 0.1106 0.1106
Schistosoma mansoni choline o-acyltransferase 0.0599 0.1106 1
Loa Loa (eye worm) hypothetical protein 0.0599 0.1106 0.1036
Echinococcus multilocularis choline O acetyltransferase 0.0599 0.1106 0.2185
Onchocerca volvulus 0.0599 0.1106 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0222 0.0317 0.9352
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0337 0.0556 0.5033
Trypanosoma cruzi hypothetical protein, conserved 0.0599 0.1106 0.2312
Trypanosoma brucei hypothetical protein, conserved 0.0599 0.1106 0.4432
Loa Loa (eye worm) choline O-acetyltransferase 0.0599 0.1106 0.1036
Loa Loa (eye worm) hypothetical protein 0.4854 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0599 0.1106 0.2312
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1264 0.2495 0.2436

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.1 nM Inhibition of mouse recombinant PI3K p110alpha expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging ChEMBL. 21882832
IC50 (binding) = 35 nM Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging ChEMBL. 21882832

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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