Detailed information for compound 998706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.318 | Formula: C17H13N5O
  • H donors: 2 H acceptors: 3 LogP: 3.01 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc2c1c(n[nH]2)c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C17H13N5O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H3,18,19,20,21,22)
  • InChiKey: YYVUOZULIDAKRN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase, DNA-activated, catalytic polypeptide 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide Get druggable targets OG5_127444 All targets in OG5_127444
Echinococcus granulosus DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Loa Loa (eye worm) hypothetical protein 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
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
Leishmania mexicana phosphatidylinositol 3-kinase, 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
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 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 phosphatidylinositol 3-kinase, 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
Leishmania donovani phosphatidylinositol 3-kinase 2, 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
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
Trichomonas vaginalis phosphatidylinositol 3-kinase class, 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
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 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
Entamoeba histolytica hypothetical protein 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
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0282 0.0916
Loa Loa (eye worm) hypothetical protein 0.0081 0.16 0.2699
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0036 0.0008 0.0027
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0044 0.0282 0.0916
Onchocerca volvulus 0.0036 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Leishmania major hypothetical protein, conserved 0.0117 0.2899 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.2808 0.9021
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0061 0.0905 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0044 0.0282 0.0916
Loa Loa (eye worm) hypothetical protein 0.0042 0.0208 0.035
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0044 0.0282 0.0916
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0122 0.3082 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0 0.5
Entamoeba histolytica hypothetical protein 0.0098 0.2222 0.6931
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0122 0.3082 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0081 0.16 0.5191
Mycobacterium ulcerans lipase LipD 0.0036 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0085 0.1764 0.5725
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0008 0.0014
Onchocerca volvulus 0.0036 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.3082 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0227 0.6787 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.2431 0.7888
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0317 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.5927 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0122 0.3082 1
Onchocerca volvulus 0.0036 0 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0122 0.3082 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.6868 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.2625 0.852
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0122 0.3082 1
Toxoplasma gondii ABC1 family protein 0.0036 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0 0.5
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.16 0.16
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0122 0.3082 1
Mycobacterium ulcerans beta-lactamase 0.0036 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0057 0.074 0.1637
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0227 0.6787 0.6787
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0227 0.6787 0.6787
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0081 0.16 0.16
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0044 0.0282 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0044 0.0282 0.0916
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0044 0.0282 0.0416
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0085 0.1764 0.5725
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0098 0.2222 0.6931

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) = 5 uM Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) = 12 uM Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) = 23 uM Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) = 50 uM Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971
IC50 (binding) = 100 uM Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP ChEMBL. 18849971

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.