Detailed information for compound 1974073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.598 | Formula: C24H31N5O5S
  • H donors: 1 H acceptors: 5 LogP: -0.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)NCCN1CCC[C@@H](C1)n1nc(c2c1c1ccccc1S(=O)(=O)C2)C(=O)N1CCOCC1
  • InChi: 1S/C24H31N5O5S/c1-17(30)25-8-10-27-9-4-5-18(15-27)29-23-19-6-2-3-7-21(19)35(32,33)16-20(23)22(26-29)24(31)28-11-13-34-14-12-28/h2-3,6-7,18H,4-5,8-16H2,1H3,(H,25,30)/t18-/m0/s1
  • InChiKey: QBKNGTZPHDZTCI-SFHVURJKSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130060 All targets in OG5_130060
Schistosoma japonicum IPR000980,SH2 motif;IPR001720,PI3 kinase, P85 regulatory subunit,domain-containing 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
Echinococcus granulosus expressed conserved 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
Loa Loa (eye worm) hypothetical 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
Brugia malayi SH2 domain containing 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
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
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Echinococcus multilocularis expressed conserved protein 0.0099 0.1305 0.4802
Echinococcus granulosus expressed conserved protein 0.0099 0.1305 0.4802
Trypanosoma cruzi trypanothione reductase, putative 0.0149 0.2717 1
Plasmodium vivax thioredoxin reductase, putative 0.0149 0.2717 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0149 0.2717 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0052 0 0.5
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.1473 0.5424
Plasmodium falciparum thioredoxin reductase 0.0149 0.2717 1
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.1473 0.5424
Plasmodium falciparum glutathione reductase 0.0149 0.2717 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0149 0.2717 1
Plasmodium vivax glutathione reductase, putative 0.0149 0.2717 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0052 0 0.5
Leishmania major trypanothione reductase 0.0149 0.2717 1
Brugia malayi Thioredoxin reductase 0.0149 0.2717 0.2717
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0149 0.2717 1
Toxoplasma gondii thioredoxin reductase 0.0149 0.2717 1
Schistosoma mansoni hypothetical protein 0.0099 0.1305 0.4802
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0052 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0052 0 0.5
Brugia malayi glutathione reductase 0.0149 0.2717 0.2717
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0052 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0052 0 0.5
Trypanosoma brucei trypanothione reductase 0.0149 0.2717 1
Treponema pallidum NADH oxidase 0.0052 0 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0052 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 105 nM BindingDB_Patents: Binding Assay. The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay. The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin. To a 384 wells MTP containing 5 ul of the test compound of Formula (I) (solubilized in 2% DMSO; to yield a final concentration of 20, 5, 1.25, 0.3125, 0.0781, 0.0195, 0.0049, 0.0012, 0.0003 and 0.00075 uM of the test compound). 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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