TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.398 | Formula: C16H22N8O2
H donors: 2 H acceptors: 4 LogP: -0.38 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ncc(c(n1)N)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
InChi: 1S/C16H22N8O2/c17-14-11(10-19-15(18)22-14)12-9-13(23-1-5-25-6-2-23)21-16(20-12)24-3-7-26-8-4-24/h9-10H,1-8H2,(H4,17,18,19,22)
InChiKey: BURJZXYDAYWVQP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	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
Trichomonas vaginalis	phosphatidylinositol 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
Entamoeba histolytica	hypothetical protein	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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
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	phopsphatidylinositol 3-kinase, drosophila, 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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	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
Trypanosoma cruzi	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
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, 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
Leishmania infantum	phosphatidylinositol 3-kinase 2, 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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0054	0.0509	0.0635
Echinococcus granulosus	unc 13 munc13	0.0046	0.0255	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1219	0.1522
Entamoeba histolytica	protein kinase, putative	0.0054	0.0509	0.1995
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.026	0.7074	0.8832
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0054	0.0509	0.0509
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0222	0.5878	0.5878
Schistosoma mansoni	protein kinase C	0.0046	0.0255	0.0255
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0509	0.0509
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.255	1
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0509	0.0613
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0046	0.0255	0.0255
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.2438	0.9561
Schistosoma mansoni	serine/threonine kinase	0.0054	0.0509	0.0509
Brugia malayi	C1-like domain containing protein	0.004	0.0037	0.0045
Echinococcus multilocularis	protein kinase c iota type	0.0093	0.1736	0.1736
Entamoeba histolytica	protein kinase, putative	0.0054	0.0509	0.1995
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.255	1
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.004	0.0037	0.0047
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.004	0.0037	0.0045
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.0448	0.1755
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.1219	0.1219
Loa Loa (eye worm)	hypothetical protein	0.0251	0.6781	0.8467
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.5106	0.6375
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0054	0.0509	0.0635
Echinococcus granulosus	serine:threonine protein kinase N2	0.0054	0.0509	0.0509
Echinococcus granulosus	NDR protein kinase	0.0054	0.0509	0.0509
Schistosoma mansoni	unc-13 (munc13)	0.0046	0.0255	0.0255
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.255	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0251	0.6781	0.6781
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.21	0.253
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.255	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0351	1	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0054	0.0509	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Toxoplasma gondii	AGC kinase	0.0054	0.0509	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0509	0.0635
Echinococcus multilocularis	unc 13 (munc13)	0.0046	0.0255	0.0255
Brugia malayi	Protein kinase domain containing protein	0.004	0.0037	0.0045
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0085	0.1474	0.1776
Schistosoma mansoni	atypical protein kinase C	0.0093	0.1736	0.1736
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.004	0.0037	0.0037
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	0.5878	0.5878
Echinococcus multilocularis	protein kinase c epsilon type	0.0101	0.1991	0.1991
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.0595	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0509	0.0509
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	0.5878	0.5878
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0054	0.0509	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0509	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0054	0.0509	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.004	0.0037	0.0037
Schistosoma mansoni	protein kinase C mu	0.004	0.0037	0.0037
Entamoeba histolytica	protein kinase, putative	0.0054	0.0509	0.1995
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0054	0.0509	0.0635
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0054	0.0509	1
Brugia malayi	Protein kinase c protein 2	0.0298	0.8301	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0054	0.0509	0.0635
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0046	0.0255	0.0255
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0054	0.0509	0.0509
Schistosoma mansoni	serine/threonine protein kinase	0.0351	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.255	0.3072
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.1367	0.5294
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0054	0.0509	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Onchocerca volvulus		0.0046	0.0255	1
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0054	0.0509	0.0635
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.1991	0.1991
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0054	0.0509	0.0635
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.1367	0.5294
Echinococcus multilocularis	serine threonine protein kinase	0.0313	0.8772	0.8772
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.004	0.0036	0.0043
Brugia malayi	protein kinase C3,putative	0.004	0.0037	0.0045
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.255	1
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0103	0.0129
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Schistosoma mansoni	serine/threonine protein kinase	0.004	0.0037	0.0037
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0053	0.0471	0.1731
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Echinococcus granulosus	protein kinase c iota type	0.0093	0.1736	0.1736
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0509	0.0613
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.004	0.0036	0.0141
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.004	0.0036	0.0141
Schistosoma mansoni	unc-13 (munc13)	0.0046	0.0255	0.0255
Schistosoma mansoni	serine/threonine protein kinase	0.0351	1	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0251	0.6781	0.6781
Echinococcus granulosus	protein kinase c epsilon type	0.0101	0.1991	0.1991
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0054	0.0509	0.0509
Entamoeba histolytica	hypothetical protein	0.0094	0.1779	0.6974
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.1219	0.1219
Brugia malayi	Protein kinase domain containing protein	0.0054	0.0509	0.0613
Echinococcus granulosus	protein kinase C gamma type	0.0313	0.8772	0.8772
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0054	0.0509	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0255	0.0318
Brugia malayi	p70 ribosomal S6 kinase beta	0.0054	0.0509	0.0613
Brugia malayi	Hr1 repeat family protein	0.0054	0.0509	0.0613
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0054	0.0509	0.0509
Loa Loa (eye worm)	hypothetical protein	0.0289	0.8009	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0101	0.1991	0.2486
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0048	0.0291	0.0291
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.255	1
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0509	0.0509
Echinococcus granulosus	RNA directed DNA polymerase	0.0251	0.6781	0.6781
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.004	0.0037	0.0047
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.1779	0.6974
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0054	0.0509	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.0054	0.0509	0.188
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.004	0.0037	0.0037
Entamoeba histolytica	protein kinase, putative	0.0054	0.0509	0.1995
Brugia malayi	protein kinase C II.	0.0101	0.1991	0.2399

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1.46 uM	Antiproliferative activity against human A2780 cells after 3 days by CellTiter-Glo assay	ChEMBL.	24900266
IC50 (binding)	= 0.023 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	24900266

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

ChEMBL: CHEMBL2017975

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.

Detailed information for compound 1630842