TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.359 | Formula: C18H16N6O
H donors: 1 H acceptors: 4 LogP: 2.62 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)Nc1nc(nc2c1cnn2C)c1cccnc1
InChi: 1S/C18H16N6O/c1-24-18-15(11-20-24)17(21-13-6-3-7-14(9-13)25-2)22-16(23-18)12-5-4-8-19-10-12/h3-11H,1-2H3,(H,21,22,23)
InChiKey: QYDZOQMWTHQDIL-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
Leishmania mexicana	phosphatidylinositol 3-kinase, 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
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 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
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
Leishmania donovani	phosphatidylinositol 3-kinase 2, 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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0233	1	1
Toxoplasma gondii	histone deacetylase SIR2	0.0048	0.0838	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0222	0.9454	0.9405
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0048	0.0838	0.0436
Schistosoma mansoni	chromatin regulatory protein sir2	0.0153	0.6032	0.5858
Toxoplasma gondii	histone deacetylase SIR2-like	0.0048	0.0838	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.1957	0.1604
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.3199	0.2901
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.3199	0.3027
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 6	0.0048	0.0838	0.0003
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0571	0.0158
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.4135	0.3878
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.3199	0.258
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.3871	0.8342
Entamoeba histolytica	hypothetical protein, conserved	0.0048	0.0838	0.0436
Trypanosoma brucei	Silent information regulator 2 related protein 3	0.0048	0.0838	0.0436
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.1285	0.0489
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0122	0.4474	1
Giardia lamblia	Hypothetical protein	0.0233	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0233	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4308	0.4059
Trypanosoma brucei	polo-like protein kinase	0.0096	0.3199	0.2901
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0153	0.6032	0.5858
Plasmodium falciparum	transcriptional regulatory protein sir2b	0.0048	0.0838	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Echinococcus granulosus	chromatin regulatory protein sir2	0.0233	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.3871	0.8342
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.3199	0.3027
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	0.1957	0.1957
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0809	0.0406
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.3612	0.3332
Brugia malayi	NAD-dependent deacetylase SIRT1	0.0153	0.6032	0.5858
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0423	0.0003
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4308	0.4164
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0233	1	1
Giardia lamblia	Kinase, PLK	0.0096	0.3199	0.2578
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0835	0.0835
Loa Loa (eye worm)	phosphatidylinositol 3	0.0036	0.0247	0.0247
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0048	0.0838	0.0605
Leishmania major	silent information regulator 2, putative	0.0233	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0122	0.4474	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0571	0.1786
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.3199	0.2901
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0835	0.0835
Trypanosoma cruzi	Silent information regulator 2 related protein 3	0.0048	0.0838	0.0605
Loa Loa (eye worm)	transcriptional regulator	0.0233	1	1
Leishmania major	sir2-family protein-like protein	0.0048	0.0838	0.0003
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0835	0.0603
Loa Loa (eye worm)	transcriptional regulator	0.0048	0.0838	0.0838
Loa Loa (eye worm)	hypothetical protein	0.0105	0.366	0.366
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.1057	0.0664
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4308	0.4059
Mycobacterium tuberculosis	Probable reductase	0.0109	0.3871	0.8342
Schistosoma mansoni	chromatin regulatory protein sir2	0.0233	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0048	0.0838	0.0436
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.3871	0.8342
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0048	0.0838	0.0436
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.3199	0.258
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	0.9454	0.943
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0233	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 7	0.0048	0.0838	0.0003
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 1	0.0153	0.6032	0.567
Schistosoma mansoni	chromatin regulatory protein sir2	0.0233	1	1
Echinococcus granulosus	NAD dependent deacetylase sirtuin 1	0.0153	0.6032	0.567
Schistosoma mansoni	chromatin regulatory protein sir2	0.0233	1	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.3199	0.258
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0233	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.3115	0.2813
Trichomonas vaginalis	chromobox protein, putative	0.0071	0.1957	0.1604
Plasmodium vivax	hypothetical protein, conserved	0.0048	0.0838	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.2479	0.2149
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.0809	0.0406
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	0.9454	0.9405
Brugia malayi	Heterochromatin protein 1	0.0071	0.1957	0.1604
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0153	0.6032	0.5858
Brugia malayi	chromobox protein homolog 3	0.004	0.0423	0.0003
Mycobacterium ulcerans	Sir2-like regulatory protein	0.0048	0.0838	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0423	0.0423
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0048	0.0838	0.0436
Echinococcus granulosus	chromobox protein 1	0.0071	0.1957	0.1224
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0153	0.6032	0.5858
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.004	0.042	0.0177
Echinococcus multilocularis	chromobox protein 1	0.0071	0.1957	0.1224
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0233	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0153	0.6032	0.5858
Schistosoma mansoni	kinase	0.0049	0.0871	0.0471
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.225	0.191
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0571	0.0158
Mycobacterium tuberculosis	Probable oxidoreductase	0.0122	0.4474	1
Brugia malayi	glutathione reductase	0.0048	0.0835	0.0433
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 7	0.0048	0.0838	0.0003
Schistosoma mansoni	chromobox protein	0.0071	0.1957	0.1604
Schistosoma mansoni	chromatin regulatory protein sir2	0.0048	0.0838	0.0436
Leishmania major	NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe	0.0048	0.0838	0.0003
Schistosoma mansoni	chromobox protein	0.0071	0.1957	0.1604
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4308	0.4164
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0233	1	1
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0233	1	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.225	0.1543
Loa Loa (eye worm)	hypothetical protein	0.0153	0.6032	0.6032
Plasmodium vivax	NAD-dependent deacetylase, putative	0.0048	0.0838	1
Trypanosoma brucei	SIR2-like protein 4, putative	0.0048	0.0838	0.0436
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.3871	0.8342
Schistosoma mansoni	chromatin regulatory protein sir2	0.0048	0.0838	0.0436
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.0048	0.0838	0.0006
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0048	0.0838	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0077	0.225	0.225
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.3199	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0233	1	1
Echinococcus granulosus	chromobox protein 1	0.0071	0.1957	0.1224
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.3199	0.2901
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.225	0.1543
Echinococcus multilocularis	chromobox protein 1	0.0071	0.1957	0.1224
Loa Loa (eye worm)	sirtuin 4	0.0048	0.0838	0.0838
Schistosoma mansoni	chromatin regulatory protein sir2	0.0048	0.0838	0.0436
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.3199	0.3199
Entamoeba histolytica	NAD-dependent deacetylase 1, putative	0.0048	0.0838	0.0436
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4308	0.4059
Trypanosoma brucei	trypanothione reductase	0.0048	0.0835	0.0433
Echinococcus granulosus	NAD dependent deacetylase sirtuin 6	0.0048	0.0838	0.0003
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0048	0.0838	0.0436
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4308	0.4059
Entamoeba histolytica	hypothetical protein	0.0094	0.3115	0.2813
Giardia lamblia	NAD-dependent histone deacetylase Sir2	0.0153	0.6032	0.5669
Plasmodium falciparum	transcriptional regulatory protein sir2a	0.0048	0.0838	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.2479	0.2149
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.3871	0.8342
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0233	1	1
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0048	0.0838	0.0436
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901
Loa Loa (eye worm)	transcriptional regulator	0.0048	0.0838	0.0838
Mycobacterium ulcerans	NAD-dependent deacetylase	0.0048	0.0838	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4308	0.4059
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0423	0.1322
Brugia malayi	Thioredoxin reductase	0.0048	0.0835	0.0433
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0122	0.4474	1
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0048	0.0838	0.0436
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0524	0.0524
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.8261	0.8261
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0423	0.0003
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.3199	0.2901

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.029 uM	Inhibition of PI3Kalpha	ChEMBL.	20822905

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

ChEMBL: CHEMBL1258919

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 1263199