Detailed information for compound 1780292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.465 | Formula: C21H25F2N7O4
  • H donors: 1 H acceptors: 5 LogP: 1.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOc1cccc2c1nc(n2c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)F
  • InChi: 1S/C21H25F2N7O4/c22-17(23)18-24-16-14(2-1-3-15(16)34-13-8-31)30(18)21-26-19(28-4-9-32-10-5-28)25-20(27-21)29-6-11-33-12-7-29/h1-3,17,31H,4-13H2
  • InChiKey: AWZJYBJOMCIDDP-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 multilocularis phosphatidylinositol 3 kinase regulatory subunit 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 IPR000980,SH2 motif;IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing 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
Schistosoma japonicum expressed 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
Echinococcus granulosus expressed conserved 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
Leishmania major hypothetical protein, conserved 0.0071 0.0125 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.0125 0.5
Onchocerca volvulus 0.0071 0.0125 0.5
Onchocerca volvulus Ceramide kinase 1 homolog 0.0071 0.0125 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.0125 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.0125 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trypanosoma cruzi Sphingosine kinase 0.0071 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0125 0.0125
Trichomonas vaginalis sphingosine kinase, putative 0.0071 0.0125 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0071 0.0125 0.5
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0071 0.0125 0.5
Echinococcus granulosus expressed conserved protein 0.0099 0.0277 0.0155
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0071 0.0125 0.5
Leishmania major diacylglycerol kinase-like protein 0.0071 0.0125 0.5
Brugia malayi Ceramide kinase 0.0071 0.0125 0.0614
Brugia malayi diacylglycerol kinase 0.0071 0.0125 0.0614
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0071 0.0125 0.5
Mycobacterium tuberculosis Conserved protein 0.1831 1 1
Loa Loa (eye worm) hypothetical protein 0.0411 0.2029 0.2029
Loa Loa (eye worm) hypothetical protein 0.1831 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0071 0.0125 0.5
Leishmania major sphingosine kinase A, B, putative 0.0071 0.0125 0.5
Trypanosoma brucei diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trichomonas vaginalis diacylglycerol kinase, putative 0.0071 0.0125 0.5
Loa Loa (eye worm) ceramide kinase 0.0071 0.0125 0.0125
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.0311 0.0189
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0071 0.0125 0.5
Brugia malayi Diacylglycerol kinase protein 2 0.0071 0.0125 0.0614
Plasmodium vivax diacylglycerol kinase, putative 0.0071 0.0125 0.5
Brugia malayi SH2 domain containing protein 0.0411 0.2029 1
Schistosoma mansoni sphingosine kinase A B 0.1831 1 1
Schistosoma mansoni sphingoid long chain base kinase 0.1831 1 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trichomonas vaginalis bmru protein, putative 0.0071 0.0125 0.5
Leishmania major diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0071 0.0125 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0125 0.0125
Brugia malayi hypothetical protein 0.0071 0.0125 0.0614
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0071 0.0125 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0071 0.0125 0.5
Trichomonas vaginalis bmru protein, putative 0.0071 0.0125 0.5
Echinococcus multilocularis expressed conserved protein 0.0099 0.0277 0.0155
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.0311 0.0189
Entamoeba histolytica hypothetical protein, conserved 0.1831 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0125 0.0125
Loa Loa (eye worm) diacylglycerol kinase 2 0.0071 0.0125 0.0125
Mycobacterium ulcerans hypothetical protein 0.1831 1 1
Echinococcus multilocularis sphingosine kinase 1 0.1831 1 1
Leishmania major hypothetical protein, conserved 0.0071 0.0125 0.5
Schistosoma mansoni hypothetical protein 0.0099 0.0277 0.0155
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0071 0.0125 0.0125
Brugia malayi diacylglycerol kinase 0.0071 0.0125 0.0614
Brugia malayi Eye-specific diacylglycerol kinase 0.0071 0.0125 0.0614
Trypanosoma cruzi Sphingosine kinase 0.0071 0.0125 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0071 0.0125 0.5
Trypanosoma brucei Sphingosine kinase 0.0071 0.0125 0.5
Trichomonas vaginalis sphingosine kinase, putative 0.0071 0.0125 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0071 0.0125 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0071 0.0125 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0071 0.0125 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.6 nM Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP ChEMBL. 23644197
IC50 (binding) = 5.3 nM Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP ChEMBL. 23644197
IC50 (binding) = 16 nM Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP ChEMBL. 23644197

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.

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