TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 507.578 | Formula: C28H33N3O6
H donors: 1 H acceptors: 2 LogP: 2.77 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC(Oc1cc(ccc1NC(=O)CN1CCOCC1)c1cccc2c1oc(cc2=O)N1CCOCC1)C
InChi: 1S/C28H33N3O6/c1-19(2)36-25-16-20(6-7-23(25)29-26(33)18-30-8-12-34-13-9-30)21-4-3-5-22-24(32)17-27(37-28(21)22)31-10-14-35-15-11-31/h3-7,16-17,19H,8-15,18H2,1-2H3,(H,29,33)
InChiKey: BHXYWMKHQZDQLR-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
Homo sapiens	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	phosphatidylinositol 3	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
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	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	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 granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	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	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
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
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
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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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

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)	hypothetical protein	0.0041	0.0172	0.029
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0098	0.2216	0.7039
Onchocerca volvulus	Putative cc2d1b protein	0.0041	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Plasmodium vivax	perforin-like protein 3	0.0143	0.3796	1
Trypanosoma cruzi	Coiled-coil and C2 domain-containing protein	0.0041	0.0172	0.0559
Trypanosoma cruzi	cAMP binding protein, putative	0.0041	0.0172	0.0559
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0122	0.3076	1
Toxoplasma gondii	MAC/Perforin domain-containing protein	0.0143	0.3796	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Onchocerca volvulus	Multiple C2 domain and transmembrane region protein homolog	0.0041	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Onchocerca volvulus		0.0041	0.0172	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.2619	0.8516
Trypanosoma cruzi	synaptotagmin, putative	0.0041	0.0172	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Onchocerca volvulus		0.0041	0.0172	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0057	0.0733	0.1932
Onchocerca volvulus		0.0041	0.0172	0.5
Trypanosoma cruzi	cytoskeleton associated protein, putative	0.0041	0.0172	0.0559
Leishmania major	hypothetical protein, conserved	0.0117	0.2893	1
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	synaptotagmin-1	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0041	0.0172	0.029
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0081	0.1593	0.1446
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0122	0.3048	0.9905
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0061	0.0898	0.5
Plasmodium vivax	perforin-like protein 1	0.0143	0.3796	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0122	0.3076	1
Trypanosoma cruzi	cytoskeleton associated protein, putative	0.0041	0.0172	0.0559
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0317	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0085	0.173	0.2356
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0041	0.0172	0.029
Onchocerca volvulus		0.0041	0.0172	0.5
Plasmodium vivax	perforin-like protein 5	0.0143	0.3796	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0044	0.0274	0.0891
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0122	0.3076	1
Plasmodium falciparum	perforin-like protein 1	0.0143	0.3796	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0044	0.0274	0.0352
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0041	0.0172	0.029
Loa Loa (eye worm)	Nedd4-PD	0.0041	0.0172	0.029
Loa Loa (eye worm)	phosphatidylinositol 3-kinase catalytic subunit gamma	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0081	0.1593	0.1446
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Toxoplasma gondii	perforin-like protein PLP1	0.0143	0.3796	1
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Echinococcus granulosus	macrophage expressed protein	0.0143	0.3796	0.3688
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0044	0.0274	1
Onchocerca volvulus		0.0041	0.0172	0.5
Loa Loa (eye worm)	phosphatidylinositol-specific phospholipase C	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.2424	0.7757
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0042	0.02	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0044	0.0274	0.0352
Plasmodium falciparum	perforin-like protein 2	0.0143	0.3796	1
Plasmodium falciparum	perforin-like protein 4	0.0143	0.3796	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0122	0.3076	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Plasmodium falciparum	perforin-like protein 3	0.0143	0.3796	1
Trypanosoma cruzi	C2 domain containing protein, putative	0.0041	0.0172	0.0559
Plasmodium vivax	perforin-like protein 2	0.0143	0.3796	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0122	0.3076	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0044	0.0274	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Plasmodium falciparum	perforin-like protein 5	0.0143	0.3796	1
Trypanosoma cruzi	synaptotagmin, putative	0.0041	0.0172	0.0559
Onchocerca volvulus		0.0041	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1593	0.2688
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Entamoeba histolytica	hypothetical protein	0.0098	0.2216	0.7039
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0122	0.3076	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0227	0.6784	0.6728
Loa Loa (eye worm)	copine family protein	0.0041	0.0172	0.029
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0044	0.0274	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Onchocerca volvulus		0.0041	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Trypanosoma cruzi	phosphoinositide-specific phospholipase C, putative	0.0041	0.0172	0.0559
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.2802	0.9056
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0085	0.1757	0.546
Trypanosoma cruzi	C2 domain/Ankyrin repeats (3 copies), putative	0.0041	0.0172	0.0559
Loa Loa (eye worm)	phosphatidylinositol 3	0.0202	0.5924	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0085	0.1757	0.546
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0044	0.0274	0.0352
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0172	0.0559
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Echinococcus multilocularis	macrophage expressed protein	0.0143	0.3796	0.3688
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0122	0.3076	1
Loa Loa (eye worm)	C2 domain-containing protein	0.0041	0.0172	0.029
Chlamydia trachomatis	hypothetical protein	0.0143	0.3796	0.5
Plasmodium vivax	perforin-like protein 4	0.0143	0.3796	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0044	0.0274	0.0352
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Onchocerca volvulus		0.0041	0.0172	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0227	0.6784	0.6728
Schistosoma mansoni	hypothetical protein	0.0143	0.3796	0.5481
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0227	0.6784	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0172	0.029

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.29 uM	Inhibition of PI3Kalpha after 80 mins	ChEMBL.	21216595
IC50 (binding)	= 0.33 uM	Inhibition of DNA-PK	ChEMBL.	21216595

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: CHEMBL1669159

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 1502338