Detailed information for compound 2114289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.225 | Formula: C18H15D9N6O2S
  • H donors: 2 H acceptors: 5 LogP: 2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 0
  • SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(n1)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C
  • InChi: InChI=1S/C18H24N6O2S/c1-10-13(11-7-8-20-15(22-11)18(2,3)4)27-16(21-10)23-17(26)24-9-5-6-12(24)14(19)25/h7-8,12H,5-6,9H2,1-4H3,(H2,19,25)(H,21,23,26)/t12-/m0/s1/i2D3,3D3,4D3
  • InChiKey: LIWXQSMSAZJCQT-YILIJAPMSA-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 delta References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha References
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Leishmania mexicana phosphatidylinositol 3-kinase, 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
Loa Loa (eye worm) 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
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
Echinococcus multilocularis phosphatidylinositol 4,5 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 hypothetical protein 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
Leishmania infantum 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
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
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
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 %
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta 582 aa 491 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus bifunctional protein NCOAT 0.8236 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0509 0.0476 0.7549
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0923 0.0986 0.0904
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.8236 1 1
Loa Loa (eye worm) hypothetical protein 0.3499 0.4161 0.4123
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0197 0.0091 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0611 0.0601 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0923 0.0986 0.0724
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0611 0.0601 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0251 0.0158 0.1307
Loa Loa (eye worm) phosphatidylinositol 3 0.0822 0.0861 0.0802
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0611 0.0601 0.0515
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0589 0.0574 0.9475
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0197 0.0091 0.0498
Schistosoma mansoni Hyaluronidase 0.8236 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0611 0.0601 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0923 0.0986 0.0724
Loa Loa (eye worm) hypothetical protein 0.0353 0.0283 0.022
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0312 0.0233 0.0144
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0611 0.0601 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0611 0.0601 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0354 0.0284 1
Entamoeba histolytica hypothetical protein 0.0509 0.0476 0.7549
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0611 0.0601 1
Echinococcus multilocularis bifunctional protein NCOAT 0.8236 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0353 0.0283 0.0193
Loa Loa (eye worm) hyaluronidase 0.8236 1 1
Loa Loa (eye worm) hypothetical protein 0.0258 0.0167 0.0103
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0455 0.0409 0.6242
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0455 0.0409 0.6242

Activities

Activity type Activity value Assay description Source Reference
Activity Toxicity in Harlan nude mouse xenografted with Rat1 cells expressing myr-p110alpha assessed as change in body weight at 25 to 50 mg/kg, po qd administered for 8 days measured during compound dosing LITERATURE. 27575470
Activity Toxicity in Harlan nude mouse xenografted with Rat1 cells expressing myr-p110alpha assessed as change in body weight at 100 mg/kg, po administered every second day from day 2 onwards for 8 days measured during compound dosing LITERATURE. 27575470
Activity = 11 % Toxicity in Harlan nude mouse xenografted with Rat1 cells expressing myr-p110alpha assessed as reduction in body weight at 100 mg/kg, po qd administered for 8 days measured on day 4 LITERATURE. 27575470
IC50 (binding) = 0.022 uM Inhibition of PI3Kalpha (unknown origin) using L-a- phosphatidylinositol/OctylGlucoside as substrate after 10 mins by KinaseGlo luminescence assay LITERATURE. 27575470
IC50 (binding) = 0.039 uM Inhibition of PI3Kalpha (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue LITERATURE. 27575470
IC50 (binding) = 1.53 uM Inhibition of PI3Kdelta (unknown origin) expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser473 residue LITERATURE. 27575470
IC50 (binding) = 2.07 uM Inhibition of PI3Kbeta (unknown origin) using L-a- phosphatidylinositol/OctylGlucoside as substrate after 10 mins by KinaseGlo luminescence assay LITERATURE. 27575470

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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