Detailed information for compound 1767157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.574 | Formula: C23H29N5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(n1ncnc1c1sc2c(n1)c1ccc(cc1OCC2)C1CN(C1)CC(O)(C)C)C
  • InChi: 1S/C23H29N5O2S/c1-14(2)28-21(24-13-25-28)22-26-20-17-6-5-15(9-18(17)30-8-7-19(20)31-22)16-10-27(11-16)12-23(3,4)29/h5-6,9,13-14,16,29H,7-8,10-12H2,1-4H3
  • InChiKey: SQQJAMPVROVWMB-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 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, 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
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
Loa Loa (eye worm) 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
Leishmania donovani 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
Leishmania infantum 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 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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 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
Entamoeba histolytica hypothetical protein 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 1, 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 granulosus phosphatidylinositol 45 bisphosphate 3 kinase 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
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
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0541 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0232 0.2934 0.1071
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0232 0.2934 0.0725
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0541 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0541 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0541 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0541 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0541 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0232 0.2934 0.1071
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0337 0.5318 0.5283
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0541 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0541 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0541 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0222 0.2694 0.041
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0337 0.5318 0.5283
Loa Loa (eye worm) phosphatidylinositol 3 0.0312 0.4765 0.4726
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0541 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0232 0.2934 0.2934
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0074 0.0074
Treponema pallidum ATP-dependent RNA helicase 0.0541 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.0477 0.0405
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0541 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0541 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0541 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0541 1 1
Loa Loa (eye worm) hypothetical protein 0.0541 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0541 1 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0232 0.2934 0.1071
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0541 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0541 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0541 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0541 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0541 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0541 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 170 ml/min.kg Plasma clearance in nude mouse at 1 mg/kg, iv ChEMBL. 23540645
IC50 (binding) = 8.5 nM Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP ChEMBL. 23540645
IC50 (binding) = 69 nM Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA ChEMBL. 23540645
IC50 (functional) = 1 uM Cytotoxicity against human PC3 cells assessed as growth inhibition after 4 days by Alamar blue assay ChEMBL. 23540645
Ki (binding) = 0.9 nM Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP ChEMBL. 23540645

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23540645

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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