TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.49 | Formula: C23H24N8O
H donors: 1 H acceptors: 5 LogP: 2.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(c1ncc(cn1)c1cc(Nc2cnc3c(c2)cccc3)nc(n1)N1CCOCC1)C
InChi: 1S/C23H24N8O/c1-30(2)22-25-13-17(14-26-22)20-12-21(29-23(28-20)31-7-9-32-10-8-31)27-18-11-16-5-3-4-6-19(16)24-15-18/h3-6,11-15H,7-10H2,1-2H3,(H,27,28,29)
InChiKey: SYUPFOJHEFUMGF-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
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 3-kinase class, 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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Leishmania infantum	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
Entamoeba histolytica	hypothetical protein	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
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
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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
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 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
Trichomonas vaginalis	tubulin gamma chain, putative	0.0081	0.274	0.5268
Echinococcus multilocularis	tubulin beta 1 chain	0.0081	0.274	0.0303
Leishmania major	beta tubulin	0.0081	0.274	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.1273	0.1637
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.151	0.5512
Echinococcus multilocularis	beta tubulin	0.0081	0.274	0.0303
Echinococcus granulosus	Tubulin beta 2C chain	0.0081	0.274	0.0303
Echinococcus granulosus	beta tubulin	0.0081	0.274	0.0303
Entamoeba histolytica	tubulin family protein	0.0081	0.274	0.5268
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4652	1
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Echinococcus multilocularis	beta tubulin	0.0081	0.274	0.0303
Entamoeba histolytica	hypothetical protein	0.0094	0.3412	0.6931
Giardia lamblia	Beta tubulin	0.0081	0.274	1
Giardia lamblia	Beta tubulin	0.0081	0.274	1
Leishmania major	beta tubulin	0.0081	0.274	0.5
Trypanosoma brucei	beta tubulin	0.0081	0.274	1
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2513	0.2499
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4652	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.275	0.5294
Leishmania major	beta tubulin	0.0081	0.274	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4652	1
Trichomonas vaginalis	tubulin, putative	0.0081	0.274	0.5268
Trichomonas vaginalis	tubulin alpha chain, putative	0.0081	0.274	0.5268
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Toxoplasma gondii	beta-tubulin, putative	0.0081	0.274	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0081	0.274	0.5268
Leishmania major	beta tubulin	0.0081	0.274	0.5
Plasmodium falciparum	tubulin beta chain	0.0081	0.274	0.5
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4652	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.4472	0.9555
Loa Loa (eye worm)	beta-tubulin	0.0081	0.274	0.2772
Leishmania major	beta tubulin	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.004	0.0611	0.0426
Leishmania major	beta tubulin	0.0081	0.274	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0081	0.274	0.0303
Echinococcus granulosus	Tubulin beta 2C chain	0.0081	0.274	0.0303
Giardia lamblia	Beta tubulin	0.0081	0.274	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4652	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0081	0.274	0.0303
Echinococcus multilocularis	tubulin subunit beta	0.0081	0.274	0.0303
Echinococcus multilocularis	Tubulin beta 2C chain	0.0081	0.274	0.0303
Loa Loa (eye worm)	tubulin beta-2A chain	0.0081	0.274	0.2772
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.3412	0.6931
Loa Loa (eye worm)	tubulin beta-1 chain	0.0081	0.274	0.2772
Echinococcus multilocularis	Tubulin beta 2C chain	0.0081	0.274	0.0303
Leishmania major	beta tubulin	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Trypanosoma brucei	beta tubulin	0.0081	0.274	1
Plasmodium vivax	tubulin beta chain, putative	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.0346
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4652	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0081	0.274	0.0303
Leishmania major	beta tubulin	0.0081	0.274	0.5
Trypanosoma brucei	beta tubulin	0.0081	0.274	1
Schistosoma mansoni	tubulin subunit beta	0.0081	0.274	0.2267
Loa Loa (eye worm)	tubulin beta chain	0.0081	0.274	0.2772
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0081	0.274	0.5268
Leishmania major	beta tubulin	0.0081	0.274	0.5
Toxoplasma gondii	beta tubulin	0.0081	0.274	0.5
Echinococcus granulosus	beta tubulin	0.0081	0.274	0.0303
Leishmania major	beta tubulin	0.0081	0.274	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0081	0.274	0.2772
Leishmania major	beta tubulin	0.0081	0.274	0.5
Brugia malayi	beta-tubulin, identical	0.0081	0.274	0.5268
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.3928	0.8209
Loa Loa (eye worm)	tubulin beta-4 chain	0.0081	0.274	0.2772
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4652	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0081	0.274	0.0303
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.2513	0.4706
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0081	0.274	0.0303
Echinococcus granulosus	Tubulin beta 2C chain	0.0081	0.274	0.0303
Trichomonas vaginalis	tubulin beta chain, putative	0.0081	0.274	0.5268
Echinococcus granulosus	tubulin subunit beta	0.0081	0.274	0.0303
Echinococcus granulosus	Tubulin beta 2C chain	0.0081	0.274	0.0303
Leishmania major	beta tubulin	0.0081	0.274	0.5
Leishmania major	beta tubulin	0.0081	0.274	0.5
Loa Loa (eye worm)	BEN-1 protein	0.0081	0.274	0.2772
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.876	1
Trypanosoma cruzi	beta tubulin, putative	0.0081	0.274	0.547
Echinococcus granulosus	tubulin beta 4A class IVa	0.0081	0.274	0.0303
Entamoeba histolytica	tubulin family protein	0.0081	0.274	0.5268
Echinococcus multilocularis	Tubulin beta 2C chain	0.0081	0.274	0.0303
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.275	0.5294
Trypanosoma brucei	beta tubulin	0.0081	0.274	1
Brugia malayi	Tubulin beta-1 chain	0.0081	0.274	0.5268

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.67 uM	Antiproliferative activity against human A2780 cells	ChEMBL.	24900252
IC50 (binding)	= 0.247 uM	Inhibition of PI3Kalpha after 15 mins	ChEMBL.	24900252

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

ChEMBL: CHEMBL1672325

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 1504963