Detailed information for compound 1986058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.514 | Formula: C19H26N6O2S
  • H donors: 2 H acceptors: 5 LogP: 2.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC[C@@]1(C)C(=O)N)Nc1nc(c(s1)c1ccnc(n1)C(C)(C)C)C
  • InChi: 1S/C19H26N6O2S/c1-11-13(12-7-9-21-15(23-12)18(2,3)4)28-16(22-11)24-17(27)25-10-6-8-19(25,5)14(20)26/h7,9H,6,8,10H2,1-5H3,(H2,20,26)(H,22,24,27)/t19-/m0/s1
  • InChiKey: KROVLUADVDMTGS-IBGZPJMESA-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 alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 52 nM BindingDB_Patents: Kinase Assay. Typically frozen cells from 10 L of Tn5 cell culture were resuspended in Lysis Buffer 20 mM Tris-Cl, pH 7.5, 500 mM NaCl, 5% glycerol, 5 mM imidazole, 1 mM NaF, 0.1 ug/mL okadaic acid (OAA), 5 mM BME, 1 Complete protease inhibitor cocktail EDTA-free (20 tablets/1 L buffer, Roche Applied Sciences), benzonase (25 U/mL lysis buffer, EMD Biosciences) at a ratio of 1:10 v/v pellet to Lysis Buffer ratio, and mechanically lysed by douncing 20 strokes using a tight-fitting pestle. The lysate was centrifuged at 45,000 g for 30 minutes, and the supernatant was loaded onto a pre-equilibrated IMAC column (5 mL resin/100 mL lysate). The column was washed with 3-5 column volumes of Lysis Buffer, followed by a second wash of 3-5 column volumes with 20 mM Tris-Cl, pH 7.5, 500 mM NaCl, 5% glycerol, 40 mM imidazole, 1 mM NaF, 0.1 ug/mL OAA, 5 mM BME, 1 Complete protease inhibitor cocktail EDTA-free. Protein was eluted with 20 mM Tris-Cl, pH 7.5, 500 mM NaCl, 5% glycerol, 250 mM imidazole. ChEMBL. No reference

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

No literature references available for this target.

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