Detailed information for compound 1727890

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.412 | Formula: C21H21F3N4O3
  • H donors: 1 H acceptors: 4 LogP: 3.84 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn2c(c1Cc1cccc(c1C)C(F)(F)F)nc(cc2C(=O)O)N1CCOCC1
  • InChi: 1S/C21H21F3N4O3/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)26-28-17(20(29)30)11-18(25-19(15)28)27-6-8-31-9-7-27/h3-5,11H,6-10H2,1-2H3,(H,29,30)
  • InChiKey: WKIXYWMHCOJATQ-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 delta Starlite/ChEMBL References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, 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
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
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
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127444 All targets in OG5_127444
Entamoeba histolytica hypothetical protein 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
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, 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
Leishmania donovani 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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 infantum 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
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
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0493 0.2371 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0493 0.2371 0.4214
Echinococcus granulosus thymidylate synthase 0.0953 0.5626 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0297 0.0986 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.2371 0.4214
Loa Loa (eye worm) hypothetical protein 0.0276 0.0838 0.0805
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0493 0.2371 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0374 0.1532 0.6464
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0453 0.2093 0.372
Brugia malayi hypothetical protein 0.0453 0.2093 0.372
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0953 0.5626 0.4468
Loa Loa (eye worm) thymidylate synthase 0.0953 0.5626 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0493 0.2371 0.4214
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0208 0.036 0.064
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0415 0.1824 0.7694
Loa Loa (eye worm) phosphatidylinositol 3 0.0624 0.3297 0.5528
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0493 0.2371 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0701 0.3844 0.6278
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0701 0.3844 0.6832
Trichomonas vaginalis conserved hypothetical protein 0.0453 0.2093 0.8829
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0276 0.0838 0.149
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0474 0.2242 0.9457
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0953 0.5626 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 0.5
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0701 0.3844 0.6278
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 1
Onchocerca volvulus 0.0953 0.5626 0.5
Echinococcus multilocularis thymidylate synthase 0.0953 0.5626 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0199 0.0292 0.123
Entamoeba histolytica hypothetical protein 0.0415 0.1824 0.7694
Brugia malayi thymidylate synthase 0.0953 0.5626 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0493 0.2371 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0374 0.1532 0.6464
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0953 0.5626 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 4.5 Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473 ChEMBL. 24900655
EC50 (binding) > 4.5 Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as cell growth inhibition ChEMBL. 24900655
EC50 (binding) = 5.5 Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as cell growth inhibition ChEMBL. 24900655
EC50 (binding) = 6 Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum ChEMBL. 24900655
IC50 (binding) > 5.2 Inhibition of PI3Kgamma (unknown origin) ChEMBL. 24900655
IC50 (binding) = 5.8 Inhibition of PI3Kalpha (unknown origin) ChEMBL. 24900655
IC50 (binding) = 7.4 Inhibition of PI3Kdelta (unknown origin) ChEMBL. 24900655
IC50 (binding) = 8.3 Inhibition of PI3Kbeta (unknown origin) ChEMBL. 24900655

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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