Detailed information for compound 1983174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.551 | Formula: C24H24N6O3S
  • H donors: 1 H acceptors: 6 LogP: 2.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)Oc1ncnc2c1nc(cc2)c1cncc(c1)NS(=O)(=O)c1ccccc1
  • InChi: 1S/C24H24N6O3S/c1-30-11-9-19(10-12-30)33-24-23-22(26-16-27-24)8-7-21(28-23)17-13-18(15-25-14-17)29-34(31,32)20-5-3-2-4-6-20/h2-8,13-16,19,29H,9-12H2,1H3
  • InChiKey: VVXLKTAOIWKRIT-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 phosphoinositide-3-kinase, regulatory subunit 1 (alpha) Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit gamma Starlite/ChEMBL No references
Homo sapiens phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis phosphatidylinositol 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
Entamoeba histolytica hypothetical protein 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 phopsphatidylinositol 3-kinase, drosophila, putative Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit Get druggable targets OG5_130060 All targets in OG5_130060
Entamoeba histolytica phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum IPR000980,SH2 motif;IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing Get druggable targets OG5_130060 All targets in OG5_130060
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127444 All targets in OG5_127444
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130060 All targets in OG5_130060
Leishmania mexicana phosphatidylinositol 3-kinase, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum IPR000980,SH2 motif;IPR001720,PI3 kinase, P85 regulatory subunit,domain-containing Get druggable targets OG5_130060 All targets in OG5_130060
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit Get druggable targets OG5_130060 All targets in OG5_130060
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_130060 All targets in OG5_130060
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_130060 All targets in OG5_130060
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 phosphatidylinositol 3-kinase 1, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum expressed protein Get druggable targets OG5_130060 All targets in OG5_130060
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130060 All targets in OG5_130060
Schistosoma japonicum IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing Get druggable targets OG5_130060 All targets in OG5_130060
Trichomonas vaginalis phosphatidylinositol 3-kinase class, 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 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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase Get druggable targets OG5_127444 All targets in OG5_127444
Schistosoma japonicum ko:K02649 phosphoinositide-3-kinase, regulatory subunit, putative Get druggable targets OG5_130060 All targets in OG5_130060
Brugia malayi SH2 domain containing protein Get druggable targets OG5_130060 All targets in OG5_130060
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cyclin B 0.0102 0.1765 0.2013
Brugia malayi Cyclin, N-terminal domain containing protein 0.0102 0.1765 0.1765
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0048 0.0335 0.0335
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.026 0.5993 1
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0048 0.0335 0.1897
Loa Loa (eye worm) cyclin domain-containing protein 0.0162 0.3385 0.3385
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.0206 0.0235
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0179 0.3822 0.6248
Schistosoma mansoni cyclin B3 0.0162 0.3385 0.386
Trypanosoma brucei cdc2-related kinase 1 0.0043 0.0206 0.1166
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0087 0.1379 0.2026
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.0206 0.0235
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.026 0.5993 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0182 0.0182
Trichomonas vaginalis cyclins, putative 0.0102 0.1765 0.2694
Trichomonas vaginalis cyclins, putative 0.0102 0.1765 0.2694
Entamoeba histolytica cyclin family protein 0.0053 0.0459 0.0438
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0087 0.1379 0.2026
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0459 0.0438
Schistosoma mansoni hypothetical protein 0.0099 0.1684 0.1921
Echinococcus granulosus cyclins 0.0053 0.0459 0.0524
Brugia malayi Cyclin, N-terminal domain containing protein 0.0102 0.1765 0.1765
Entamoeba histolytica protein kinase, putative 0.0048 0.0335 0.0223
Onchocerca volvulus 0.0102 0.1765 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0169 0.355 0.4048
Trichomonas vaginalis cyclin B, putative 0.0053 0.0459 0.0438
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.026 0.5993 1
Entamoeba histolytica cyclin family protein 0.0053 0.0459 0.0438
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0087 0.1379 0.2026
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0048 0.0335 0.0559
Giardia lamblia Kinase, CMGC GSK 0.0048 0.0335 0.0587
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0061 0.0681 0.2159
Echinococcus multilocularis cyclin dependent kinase 5 0.0043 0.0206 0.0235
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0048 0.0335 0.0382
Echinococcus granulosus cyclin dependent kinase 1 0.0043 0.0206 0.0235
Trypanosoma brucei cdc2-related kinase 3 0.0043 0.0206 0.1166
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0252 0.5788 0.9645
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0179 0.3822 0.6248
Trichomonas vaginalis cyclin A, putative 0.0102 0.1765 0.2694
Echinococcus granulosus cyclin dependent kinase 5 0.0043 0.0206 0.0235
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0048 0.0335 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.0206 0.0206
Loa Loa (eye worm) phosphatidylinositol 3 0.0079 0.1173 0.1173
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0087 0.1379 0.2026
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0048 0.0335 0.0382
Giardia lamblia G2/mitotic-specific cyclin B 0.0102 0.1765 0.7089
Trichomonas vaginalis cyclin D, putative 0.0053 0.0459 0.0438
Trypanosoma cruzi cyclin 6, putative 0.0102 0.1765 0.2945
Trichomonas vaginalis cyclins, putative 0.0062 0.0703 0.0859
Echinococcus granulosus cyclins 0.0053 0.0459 0.0524
Brugia malayi cell division control protein 2 homolog 0.0043 0.0206 0.0206
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.1846 0.2105
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.026 0.5993 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0365 0.0365
Trichomonas vaginalis cyclins, putative 0.0053 0.0459 0.0438
Trypanosoma cruzi cyclin, putative 0.0102 0.1765 0.2945
Echinococcus granulosus cyclin dependent kinase 0.0043 0.0206 0.0235
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0087 0.1379 0.23
Trypanosoma cruzi CYC2-like cyclin, putative 0.0102 0.1765 0.2945
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0162 0.3385 0.386
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0335 0.0223
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.026 0.5993 0.5993
Echinococcus multilocularis expressed conserved protein 0.0099 0.1684 0.1921
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0043 0.0206 0.1166
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0043 0.0206 0.0235
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0364 0.877 1
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.0206 0.0343
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.026 0.5993 1
Schistosoma mansoni cyclins 0.0053 0.0459 0.0524
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.026 0.5993 1
Giardia lamblia Cyclin A 0.0053 0.0459 0.1152
Echinococcus granulosus expressed conserved protein 0.0099 0.1684 0.1921
Entamoeba histolytica protein kinase domain containing protein 0.0048 0.0335 0.0223
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0169 0.355 0.355
Leishmania major cyclin 0.0102 0.1765 1
Echinococcus granulosus cyclins 0.0053 0.0459 0.0524
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0048 0.0335 0.0382
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.1835 0.1835
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0087 0.1379 0.1379
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0087 0.1379 0.1572
Loa Loa (eye worm) hypothetical protein 0.0102 0.1765 0.1765
Trichomonas vaginalis cyclin B3, putative 0.0053 0.0459 0.0438
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0207 0.4577 0.7553
Loa Loa (eye worm) hypothetical protein 0.0102 0.1765 0.1765
Plasmodium vivax glycogen synthase kinase 3, putative 0.0048 0.0335 1
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.0206 0.0343
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0048 0.0335 0.0335
Trichomonas vaginalis cyclins, putative 0.0102 0.1765 0.2694
Trichomonas vaginalis cyclin B, putative 0.0102 0.1765 0.2694
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0126 0.2405 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0087 0.1379 0.7811
Brugia malayi intracellular kinase 0.0048 0.0335 0.0335
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.1846 0.2105
Trypanosoma brucei protein kinase, putative 0.0048 0.0335 0.1897
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0335 0.0223
Giardia lamblia Hypothetical protein 0.0053 0.0459 0.1152
Trichomonas vaginalis cyclin B, putative 0.0102 0.1765 0.2694
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Echinococcus granulosus cyclins 0.0053 0.0459 0.0524
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0079 0.1173 0.1958
Trypanosoma brucei mitotic cyclin 6 0.0102 0.1765 1
Entamoeba histolytica cyclin, putative 0.0053 0.0459 0.0438
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0087 0.1379 0.2026
Plasmodium falciparum cyclin 0.0053 0.0459 1
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0043 0.0206 0.1166
Echinococcus granulosus cyclin b3 0.0053 0.0459 0.0524
Echinococcus multilocularis cyclin B 0.0102 0.1765 0.2013
Trichomonas vaginalis cyclin B, putative 0.0102 0.1765 0.2694
Schistosoma mansoni cyclin B 0.0102 0.1765 0.2013
Loa Loa (eye worm) hypothetical protein 0.0092 0.1502 0.1502
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.0206 0.0235
Echinococcus granulosus cyclins 0.0053 0.0459 0.0524
Trypanosoma cruzi cyclin, putative 0.0102 0.1765 0.2945
Entamoeba histolytica protein kinase domain containing protein 0.0048 0.0335 0.0223
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0169 0.355 0.4048
Echinococcus multilocularis cyclin dependent kinase 0.0043 0.0206 0.0235
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0043 0.0206 0.0206
Trichomonas vaginalis cyclin D, putative 0.0053 0.0459 0.0438
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Echinococcus multilocularis cyclin b3 0.0053 0.0459 0.0524
Echinococcus multilocularis protein kinase shaggy 0.0048 0.0335 0.0382
Entamoeba histolytica cyclin, putative 0.0102 0.1765 0.2694
Trichomonas vaginalis cyclins, putative 0.0102 0.1765 0.2694
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0115 0.2134 0.3332
Echinococcus granulosus protein kinase shaggy 0.0048 0.0335 0.0382
Entamoeba histolytica hypothetical protein 0.0207 0.4577 0.7553
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0162 0.3385 0.386
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0364 0.877 1
Echinococcus multilocularis cyclins 0.0053 0.0459 0.0524
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0043 0.0206 0.3957
Echinococcus multilocularis cyclin B3 1 0.0053 0.0459 0.0524
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.0206 0.0235
Loa Loa (eye worm) phosphatidylinositol 3 0.0311 0.7353 0.7353
Trypanosoma cruzi cdc2-related kinase 1 0.0043 0.0206 0.0343
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0364 0.877 1
Plasmodium falciparum glycogen synthase kinase 3 0.0048 0.0335 0.5092
Loa Loa (eye worm) hypothetical protein 0.0169 0.355 0.355
Brugia malayi Protein kinase domain containing protein 0.0043 0.0206 0.0206
Trypanosoma cruzi cdc2-related kinase 3 0.0043 0.0206 0.0343
Trichomonas vaginalis cyclin B, putative 0.0102 0.1765 0.2694
Brugia malayi Cyclin, N-terminal domain containing protein 0.0162 0.3385 0.3385
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.0206 0.0206
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0102 0.1765 1
Echinococcus granulosus cyclin B3 1 0.0053 0.0459 0.0524
Giardia lamblia Kinase, CMGC GSK 0.0048 0.0335 0.0587

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 10000 nM BindingDB_Patents: Competitive Assay. The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 a, ß, ¿, d). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity. ChEMBL. No reference
IC50 (binding) < 10000 nM BindingDB_Patents: Competitive Assay. The PI3 Kinase Activity/Inhibitor Assay is a competitive assay used for the fast and sensitive quantitation of activity of the four class I PI3 kinases (p110 alpha;, beta;, gamma;, delta;). The PI3 Kinase Activity/Inhibitor Assay works on the principle that PI3 Kinase phosphorylates P1(3,4)P2 (PIP2), converting it to PI(3,4,5)P3 (PIP3). The PH domain of the protein GRP-1 binds PIP3 with high affinity and specificity. The kit includes this recombinant protein that is used as the capture protein. This protein binds to the glutathione plate and captures either the PIP3 generated as part of the kinase reaction or the biotinylated-PIP3 tracer included in the kit. The captured biotinylated-PIP3 is detected using streptavidin-HRP conjugate and a colorimetric read out (OD 450). The lower the signal, the higher the PI3 Kinase activity. ChEMBL. No reference
IC50 (binding) < 10000 nM Competitive Assay BINDINGDB. 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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