Detailed information for compound 1507729

Basic information

Technical information
  • TDR Targets ID: 1507729
  • Name: N-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl pyrimidin-4-yl]quinolin-3-amine
  • MW: 400.437 | Formula: C21H20N8O
  • H donors: 2 H acceptors: 5 LogP: 2.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cn1)c1cc(Nc2cnc3c(c2)cccc3)nc(n1)N1CCOCC1
  • InChi: 1S/C21H20N8O/c22-20-24-11-15(12-25-20)18-10-19(28-21(27-18)29-5-7-30-8-6-29)26-16-9-14-3-1-2-4-17(14)23-13-16/h1-4,9-13H,5-8H2,(H2,22,24,25)(H,26,27,28)
  • InChiKey: LICCCQJZOPRJSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-(2-aminopyrimidin-5-yl)-2-morpholino-pyrimidin-4-yl]quinolin-3-amine
  • N-[6-(2-amino-5-pyrimidinyl)-2-morpholino-4-pyrimidinyl]-3-quinolinamine
  • [6-(2-aminopyrimidin-5-yl)-2-morpholino-pyrimidin-4-yl]-(3-quinolyl)amine
  • N-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-pyrimidin-4-yl]quinolin-3-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 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
Entamoeba histolytica phosphatidylinositol 3-kinase, 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
Loa Loa (eye worm) hypothetical protein 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
Leishmania infantum phosphatidylinositol 3-kinase 2, 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
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 donovani phosphatidylinositol 3-kinase 2, 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
Entamoeba histolytica hypothetical protein 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
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 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
Leishmania mexicana phosphatidylinositol 3-kinase, 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
Loa Loa (eye worm) phosphatidylinositol 3 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
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
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0058 0.1381 0.1168
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0057 0.134 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.004 0.042 0.0184
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.004 0.0423 0.0232
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0241 0.0002
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.042 0.0228
Echinococcus granulosus voltage gated potassium channel 0.0058 0.1381 0.1168
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4545 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0241 0.0241
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.004 0.042 0.0184
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.004 0.042 0.042
Schistosoma mansoni inositol monophosphatase 0.0036 0.0241 0.0241
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.004 0.042 0.0184
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.004 0.0423 0.0423
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0118 0.4545 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.042 0.042
Loa Loa (eye worm) hypothetical protein 0.0042 0.0533 0.0343
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0241 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0081 0.2605 0.3001
Schistosoma mansoni voltage-gated potassium channel 0.0218 0.9768 0.9768
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0423 0.0424
Echinococcus granulosus potassium voltage gated channel subfamily H 0.02 0.8808 0.8778
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.004 0.042 0.042
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0118 0.4545 0.5463
Brugia malayi Cyclic-nucleotide gated cation channel 0.004 0.042 0.021
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0187 0.812 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.004 0.042 0.0184
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0241 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.004 0.042 0.0184
Loa Loa (eye worm) inositol-1 0.0036 0.0241 0.0001
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0094 0.328 0.7061
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0058 0.1381 0.1331
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.2363 0.2174
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.004 0.0423 0.0213
Entamoeba histolytica hypothetical protein 0.0094 0.328 0.7061
Echinococcus multilocularis hyperpolarization activated cyclic 0.004 0.042 0.0184
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0241 0.0002
Loa Loa (eye worm) hypothetical protein 0.004 0.042 0.0211
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0118 0.4545 0.5024
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.004 0.042 0.0184
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0187 0.812 1
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.004 0.042 0.0211
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.004 0.0423 0.0232
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.004 0.0423 0.0424
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0081 0.2605 0.3001
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.02 0.8808 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0077 0.2363 0.2174
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0118 0.4545 0.5463
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0104 0.3807 0.4162
Echinococcus granulosus hyperpolarization activated cyclic 0.004 0.042 0.0184
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.042 0.0228
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0077 0.2363 0.2477
Loa Loa (eye worm) phosphatidylinositol 3 0.0198 0.8735 0.9915
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0241 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.004 0.042 0.0184
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.004 0.042 0.042
Schistosoma mansoni voltage-gated potassium channel 0.0058 0.1381 0.1381
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.004 0.042 0.042
Loa Loa (eye worm) hypothetical protein 0.0173 0.7427 0.8388
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0043 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0115 0.4362 0.9574
Loa Loa (eye worm) hypothetical protein 0.0058 0.1381 0.1332
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.0043 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.1098 0.1991
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.02 0.8808 0.8778
Echinococcus granulosus cyclic nucleotide gated cation channel 0.004 0.042 0.0184
Loa Loa (eye worm) hypothetical protein 0.0077 0.2363 0.2478
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.004 0.042 0.0211
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.004 0.042 0.042
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.004 0.0423 0.0232
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0118 0.4545 0.5463
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.004 0.0423 1
Schistosoma mansoni voltage-gated potassium channel 0.0058 0.1381 0.1381
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.02 0.8808 1
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.004 0.042 0.0184
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.004 0.0423 0.0426
Echinococcus multilocularis voltage gated potassium channel 0.0058 0.1381 0.1168
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0241 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0058 0.1381 0.1168
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0118 0.4545 1
Schistosoma mansoni voltage-gated potassium channel 0.0218 0.9768 0.9768

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.04 uM Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 cells after 1 hr ChEMBL. 24900252
EC50 (functional) = 0.146 uM Antiproliferative activity against human A2780 cells after 3 days by CellTiter-Glo assay ChEMBL. 24900266
EC50 (functional) = 0.15 uM Antiproliferative activity against human A2780 cells ChEMBL. 24900252
IC50 (binding) < 0.002 uM Inhibition of PI3Kalpha after 15 mins ChEMBL. 24900252
IC50 (binding) < 0.002 uM Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay ChEMBL. 24900266

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900252

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

2 literature references were collected for this gene.

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