Detailed information for compound 1604785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.494 | Formula: C22H26N8O2
  • H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNC(=O)c1cn2c(n1)c(nc(c2)c1cccc2c1cn[nH]2)N1CCOCC1)C
  • InChi: 1S/C22H26N8O2/c1-28(2)7-6-23-22(31)19-14-30-13-18(15-4-3-5-17-16(15)12-24-27-17)25-20(21(30)26-19)29-8-10-32-11-9-29/h3-5,12-14H,6-11H2,1-2H3,(H,23,31)(H,24,27)
  • InChiKey: PKDDPYVEJSWSNT-UHFFFAOYSA-N  

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000980,SH2 motif;IPR001720,PI3 kinase, P85 regulatory subunit,domain-containing Get druggable targets OG5_130060 All targets in OG5_130060
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130060 All targets in OG5_130060
Echinococcus granulosus expressed conserved protein 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 3 kinase regulatory subunit Get druggable targets OG5_130060 All targets in OG5_130060
Schistosoma japonicum ko:K02649 phosphoinositide-3-kinase, regulatory subunit, putative Get druggable targets OG5_130060 All targets in OG5_130060
Loa Loa (eye worm) 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
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 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
Schistosoma japonicum IPR000980,SH2 motif;IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing Get druggable targets OG5_130060 All targets in OG5_130060
Schistosoma japonicum expressed 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 multilocularis NADP dependent isocitrate dehydrogenase 0.18 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.18 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.18 1 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.18 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.18 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.18 1 0.5
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0219 0.0673 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.18 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.18 1 0.5
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0219 0.0673 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.18 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0219 0.0673 0.5
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0219 0.0673 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0219 0.0673 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.18 1 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.18 1 1
Brugia malayi Isocitrate dehydrogenase 0.18 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0219 0.0673 0.0673
Toxoplasma gondii isocitrate dehydrogenase 0.18 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0219 0.0673 0.0673
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.18 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.18 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.18 1 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0219 0.0673 0.0673
Loa Loa (eye worm) hypothetical protein 0.0411 0.1804 0.1213
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.18 1 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0219 0.0673 0.0673
Echinococcus multilocularis isocitrate dehydrogenase 0.18 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.18 1 0.5
Brugia malayi SH2 domain containing protein 0.0411 0.1804 0.1213

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.976 uM Inhibition of PI3K p110alpha/p85alpha-mediated AKT1 phosphorylation at Ser473 in human U2OS cells ChEMBL. 22325943
IC50 (binding) = 0.035 uM Inhibition of PI3K p110alpha/p85alpha ChEMBL. 22325943

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.