TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 401.464 | Formula: C22H23N7O
H donors: 2 H acceptors: 4 LogP: 2.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O1CCN(CC1)c1nc(NCCc2cccnc2)cc(n1)c1cccc2c1cn[nH]2
InChi: 1S/C22H23N7O/c1-4-17(18-15-25-28-19(18)5-1)20-13-21(24-8-6-16-3-2-7-23-14-16)27-22(26-20)29-9-11-30-12-10-29/h1-5,7,13-15H,6,8-12H2,(H,25,28)(H,24,26,27)
InChiKey: HYBWIVGSOZVRHJ-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	phopsphatidylinositol 3-kinase, drosophila, 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
Loa Loa (eye worm)	hypothetical protein	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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Entamoeba histolytica	hypothetical protein	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 catalytic subunit alpha, beta, delta, 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	phosphatidylinositol 3-kinase 1, 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
Trichomonas vaginalis	phosphatidylinositol kinase, 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 infantum	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
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
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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 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

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	0.014	0.5772	0.6413
Schistosoma mansoni	cell polarity protein	0.0045	0.0904	0.0312
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.2513	0.3684
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4652	1
Brugia malayi	GCC2 and GCC3 family protein	0.0045	0.0904	0.0567
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4652	1
Brugia malayi	Animal haem peroxidase family protein	0.014	0.5772	1
Brugia malayi	Muscle positioning protein 4	0.0045	0.0904	0.0567
Brugia malayi	Calcium binding EGF domain containing protein	0.0045	0.0904	0.0567
Onchocerca volvulus	Peroxidase homolog	0.014	0.5772	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Schistosoma mansoni	peroxidasin	0.014	0.5772	0.5497
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4652	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Onchocerca volvulus	Peroxidase homolog	0.014	0.5772	1
Loa Loa (eye worm)	notch protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4652	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.5676	0.6297
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Onchocerca volvulus		0.014	0.5772	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.3412	0.6931
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.1273	0.1637
Brugia malayi	Blistered cuticle protein 3	0.014	0.5772	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Schistosoma mansoni	laminin gamma-3 chain	0.0045	0.0904	0.0312
Loa Loa (eye worm)	animal heme peroxidase	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.4472	0.9555
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Brugia malayi	Animal haem peroxidase family protein	0.014	0.5772	1
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.151	1
Brugia malayi	hypothetical protein	0.014	0.5772	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Toxoplasma gondii	EGF family domain-containing protein	0.0045	0.0904	0.5
Onchocerca volvulus		0.014	0.5772	1
Loa Loa (eye worm)	animal heme peroxidase	0.014	0.5772	0.6413
Brugia malayi	Animal haem peroxidase family protein	0.014	0.5772	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0045	0.0904	0.0567
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4652	0.7829
Brugia malayi	Delta serrate ligand family protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	animal heme peroxidase	0.014	0.5772	0.6413
Brugia malayi	MH2 domain containing protein	0.0138	0.5676	0.9814
Onchocerca volvulus	Peroxidasin homolog	0.014	0.5772	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Echinococcus multilocularis	peroxidasin	0.014	0.5772	0.5352
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Brugia malayi	Cadherin domain containing protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Brugia malayi	Calcium binding EGF domain containing protein	0.0045	0.0904	0.0567
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4652	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.5676	0.6297
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Onchocerca volvulus		0.014	0.5772	1
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0045	0.0904	0.0312
Brugia malayi	Cadherin domain containing protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2513	0.2499
Brugia malayi	Animal haem peroxidase family protein	0.014	0.5772	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Loa Loa (eye worm)	Notch2	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Schistosoma mansoni	peroxidasin	0.014	0.5772	0.5497
Brugia malayi	EGF-like domain containing protein	0.0045	0.0904	0.0567
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.275	0.5294
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Schistosoma mansoni	septate junction protein	0.0045	0.0904	0.0312
Brugia malayi	Animal haem peroxidase family protein	0.014	0.5772	1
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4652	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Onchocerca volvulus	Dual oxidase homolog	0.014	0.5772	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.014	0.5772	0.6413
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Onchocerca volvulus	Peroxidasin homolog	0.014	0.5772	1
Onchocerca volvulus	Chorion peroxidase homolog	0.014	0.5772	1
Entamoeba histolytica	hypothetical protein	0.0094	0.3412	0.6931
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Giardia lamblia	High cysteine protein	0.0045	0.0904	0.5984
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Schistosoma mansoni	slit	0.0045	0.0904	0.0312
Brugia malayi	notch-like transmembrane receptor	0.0045	0.0904	0.0567
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2513	0.1769
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0719	0.0346
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.3928	0.6427
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.876	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Schistosoma mansoni	notch	0.0045	0.0904	0.0312
Brugia malayi	Calcium binding EGF domain containing protein	0.0045	0.0904	0.0567
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.004	0.0611	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.275	0.5294
Schistosoma mansoni	hypothetical protein	0.0045	0.0904	0.0312
Loa Loa (eye worm)	animal heme peroxidase	0.014	0.5772	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Brugia malayi	Peroxidasin	0.014	0.5772	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.5772	0.6413
Echinococcus granulosus	peroxidasin	0.014	0.5772	0.5352
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.004	0.0611	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0904	0.0567
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2513	0.1769

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 2.9 uM	Cytotoxicity against human IGROV1 cells after 96 hrs by SRB assay	ChEMBL.	21216151
IC50 (binding)	= 0.66 uM	Inhibition of human recombinant PI3K p110alpha after 1 hr by radiometric scintillation proximity assay	ChEMBL.	21216151

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: CHEMBL1644583

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 1461945