TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 376.412 | Formula: C20H20N6O2
H donors: 4 H acceptors: 4 LogP: 3.19 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COCCNc1nc(Nc2ccc3c(c2)cn[nH]3)cc(n1)c1cccc(c1)O
InChi: 1S/C20H20N6O2/c1-28-8-7-21-20-24-18(13-3-2-4-16(27)10-13)11-19(25-20)23-15-5-6-17-14(9-15)12-22-26-17/h2-6,9-12,27H,7-8H2,1H3,(H,22,26)(H2,21,23,24,25)
InChiKey: CZZWTCPNVVZGAG-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
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family 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
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
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	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 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
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 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
Entamoeba histolytica	hypothetical protein	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)	phosphatidylinositol 3	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
Loa Loa (eye worm)	hypothetical 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 alpha, beta, delta, 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
Echinococcus granulosus	SWI:SNF matrix associated	0.0139	0.5446	0.5184
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0139	0.5446	1
Schistosoma mansoni	RNA binding protein	0.0049	0.0543	0.0543
Leishmania major	hypothetical protein, conserved	0.0049	0.0543	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0049	0.0543	0.0998
Leishmania major	hypothetical protein, conserved	0.0049	0.0543	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0049	0.0543	0.1262
Leishmania major	hypothetical protein, conserved	0.0049	0.0543	0.5
Schistosoma mansoni	hypothetical protein	0.0139	0.5446	0.5446
Brugia malayi	SWIB/MDM2 domain containing protein	0.0139	0.5446	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0543	0.05
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0049	0.0543	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0049	0.0543	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0139	0.5446	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.2025	0.3719
Echinococcus multilocularis	SWI:SNF matrix associated	0.0139	0.5446	0.5184
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0118	0.4304	0.7903
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0543	0.1262
Schistosoma mansoni	TRABID protein (C64 family)	0.0049	0.0543	0.0543
Schistosoma mansoni	fusion	0.0049	0.0543	0.0543
Echinococcus multilocularis	SWI:SNF matrix associated	0.0139	0.5446	0.5184
Schistosoma mansoni	hypothetical protein	0.0139	0.5446	0.5446
Onchocerca volvulus		0.0139	0.5446	1
Schistosoma mansoni	brg-1 associated factor	0.0139	0.5446	0.5446
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0222	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0139	0.5446	0.5184
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0543	0.05
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0049	0.0543	0.1262
Brugia malayi	brahma associated protein 60 kDa	0.0139	0.5446	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0139	0.5446	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0139	0.5446	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0543	0.05
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4304	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0049	0.0543	0.1262
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.3533	0.6488
Trichomonas vaginalis	conserved hypothetical protein	0.0139	0.5446	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0081	0.2278	0.4184
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0543	0.1262
Leishmania major	hypothetical protein, conserved	0.0049	0.0543	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.8679	1
Leishmania major	hypothetical protein, conserved	0.0049	0.0543	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0049	0.0543	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0049	0.0543	0.1262
Trypanosoma cruzi	WLM domain containing protein, putative	0.0049	0.0543	0.1262
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0139	0.5446	0.5184
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2025	0.1567
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0139	0.5446	1
Brugia malayi	brahma associated protein 60 kDa	0.0139	0.5446	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0118	0.4304	0.7903
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0543	0.05
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0118	0.4304	0.7903
Schistosoma mansoni	zinc finger protein	0.0049	0.0543	0.0543
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0115	0.4112	0.9555
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0077	0.2025	0.1567
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0049	0.0543	0.0998
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0118	0.4304	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0118	0.4304	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0094	0.2983	0.6931
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0049	0.0543	0.0998
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0049	0.0543	0.0998
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0057	0.0958	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0543	0.05
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0052	0.0704	0.1637
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0049	0.0543	0.1262
Brugia malayi	YY1-associated factor 2	0.0049	0.0543	0.0998
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0049	0.0543	0.1262
Entamoeba histolytica	hypothetical protein	0.0094	0.2983	0.6931
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0118	0.4304	0.7903
Chlamydia trachomatis	DNA topoisomerase I	0.0139	0.5446	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0049	0.0543	0.1262
Loa Loa (eye worm)	brahma associated protein	0.0139	0.5446	0.6224
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0222	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0049	0.0543	1
Chlamydia trachomatis	SWIB complex protein	0.0139	0.5446	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0139	0.5446	0.6224
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0081	0.2278	0.4184
Loa Loa (eye worm)	hypothetical protein	0.0077	0.2025	0.223
Schistosoma mansoni	hypothetical protein	0.0139	0.5446	0.5446
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0139	0.5446	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0543	0.0543
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0139	0.5446	0.5184

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 15 uM	Inhibition of PI3Kalpha	ChEMBL.	21035331

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: CHEMBL1289537

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 1261096