Detailed information for compound 1780285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.532 | Formula: C23H29F2N9O3
  • H donors: 1 H acceptors: 5 LogP: 1.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2NC(=O)CN(C)C)F
  • InChi: 1S/C23H29F2N9O3/c1-31(2)14-17(35)26-15-4-3-5-16-18(15)27-20(19(24)25)34(16)23-29-21(32-6-10-36-11-7-32)28-22(30-23)33-8-12-37-13-9-33/h3-5,19H,6-14H2,1-2H3,(H,26,35)
  • InChiKey: AIUJZPOHOJAKBW-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
Echinococcus granulosus expressed conserved 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
Echinococcus multilocularis expressed conserved protein 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
Schistosoma japonicum expressed 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 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
Schistosoma mansoni hypothetical 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
Echinococcus multilocularis dihydrofolate reductase 0.0132 0.2718 1
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0111 0.2161 0.3028
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0132 0.2718 0.3807
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.005 0.0591 0.5
Leishmania major methionine synthase, putative 0.0126 0.2579 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.005 0.0591 1
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0111 0.2161 0.3028
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0111 0.2161 0.7953
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0301 0.7138 1
Schistosoma mansoni dihydrofolate reductase 0.0132 0.2718 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0301 0.7138 1
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.2006 0.182
Chlamydia trachomatis dihydrofolate reductase 0.0132 0.2718 1
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0044 0.0422 0.1552
Mycobacterium ulcerans B12-dependent methionine synthase 0.0126 0.2579 0.3613
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0066 0.101 0.1414
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0066 0.101 0.3715
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.005 0.0591 0.5
Onchocerca volvulus 0.0066 0.101 1
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0301 0.7138 1
Echinococcus granulosus dihydrofolate reductase 0.0132 0.2718 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0591 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0132 0.2718 0.3807
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0111 0.2161 0.188
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0105 0.2006 0.182
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.005 0.0591 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0132 0.2718 1
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0066 0.101 0.1414
Mycobacterium leprae Probable 5-methyltetrahydrofolate--homocystein methyltransferase MetH (Methionine synthase, vitamin-B12 dependent isozyme) (MS) 0.0126 0.2579 0.3613

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 99 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) = 379 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) = 1040 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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