Detailed information for compound 1770652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.334 | Formula: C15H11F3N4OS
  • H donors: 2 H acceptors: 3 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(cc1C(F)(F)F)N
  • InChi: 1S/C15H11F3N4OS/c1-7(23)21-14-22-11-3-2-8(4-12(11)24-14)9-6-20-13(19)5-10(9)15(16,17)18/h2-6H,1H3,(H2,19,20)(H,21,22,23)
  • InChiKey: YZRLFCWOTPRMSY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, 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 donovani 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
Leishmania infantum phosphatidylinositol 3-kinase 2, 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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 phopsphatidylinositol 3-kinase, drosophila, 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
Loa Loa (eye worm) 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
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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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 1, 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
Loa Loa (eye worm) phosphatidylinositol 3 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.1005 0.1011
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.1224 0.6491
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0338 0.4641 0.3423
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0683 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0679 0.9937 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.1224 0.6491
Brugia malayi dihydrofolate reductase family protein 0.0679 0.9937 1
Onchocerca volvulus 0.0338 0.4641 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0679 0.9937 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.0648 0.3436
Brugia malayi hypothetical protein 0.0161 0.1886 0.1897
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0679 0.9937 1
Loa Loa (eye worm) dihydrofolate reductase 0.0679 0.9937 1
Trichomonas vaginalis conserved hypothetical protein 0.0161 0.1886 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0576 0.0548
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.1224 0.1224
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.1224 0.6491
Entamoeba histolytica hypothetical protein 0.0094 0.0848 0.6931
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0683 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.1224 0.1224
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0222 0.2844 0.2423
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0161 0.1886 0.1886
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0683 1 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0222 0.2844 0.2862
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0683 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0679 0.9937 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0338 0.4641 0.4671
Echinococcus granulosus dihydrofolate reductase 0.0679 0.9937 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.0272 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.1224 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.02 0.1637
Echinococcus granulosus thymidylate synthase 0.0338 0.4641 0.4343
Brugia malayi Dihydrofolate reductase 0.0679 0.9937 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.0648 0.3436
Echinococcus multilocularis thymidylate synthase 0.0338 0.4641 0.4343
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.1224 0.1232
Loa Loa (eye worm) thymidylate synthase 0.0338 0.4641 0.4653
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0222 0.2844 0.2423
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.0576 0.058
Brugia malayi thymidylate synthase 0.0338 0.4641 0.4671
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0679 0.9937 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.1169 0.9555
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0683 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.0848 0.6931
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.2468 0.2459
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0679 0.9937 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis ChEMBL. 23820386

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.