TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.559 | Formula: C24H32F2N8O3
H donors: 0 H acceptors: 4 LogP: 2.67 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCOc1cccc2c1nc(n2c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C(F)F)C
InChi: 1S/C24H32F2N8O3/c1-31(2)7-4-12-37-18-6-3-5-17-19(18)27-21(20(25)26)34(17)24-29-22(32-8-13-35-14-9-32)28-23(30-24)33-10-15-36-16-11-33/h3,5-6,20H,4,7-16H2,1-2H3
InChiKey: XCWUPAKUQSCUGQ-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		References
Homo sapiens	phosphoinositide-3-kinase, regulatory subunit 1 (alpha)	Starlite/ChEMBL	References
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	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 3-kinase class, 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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130060	All targets in OG5_130060
Loa Loa (eye worm)	phosphatidylinositol 3	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma japonicum	IPR000980,SH2 motif;IPR001720,PI3 kinase, P85 regulatory subunit,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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	expressed protein	Get druggable targets OG5_130060	All targets in OG5_130060
Leishmania infantum	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
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Schistosoma japonicum	IPR000980,SH2 motif;IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	Get druggable targets OG5_130060	All targets in OG5_130060
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130060	All targets in OG5_130060
Leishmania donovani	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
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_130060	All targets in OG5_130060
Schistosoma japonicum	IPR000198,RhoGAP;IPR008936,Rho GTPase activation protein,domain-containing	Get druggable targets OG5_130060	All targets in OG5_130060
Trichomonas vaginalis	phosphatidylinositol kinase, putative	Get druggable targets OG5_127444	All targets in OG5_127444
Brugia malayi	SH2 domain containing protein	Get druggable targets OG5_130060	All targets in OG5_130060
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_127444	All targets in OG5_127444
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_130060	All targets in OG5_130060
Schistosoma japonicum	ko:K02649 phosphoinositide-3-kinase, regulatory subunit, putative	Get druggable targets OG5_130060	All targets in OG5_130060
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	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 3 kinase regulatory subunit	Get druggable targets OG5_130060	All targets in OG5_130060

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 %
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta	582 aa	491 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	A-kinase anchor protein 10, precursor	0.0135	0.0957	0.2039
Schistosoma mansoni	serine/threonine protein kinase	0.0976	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0135	0.0957	0.0957
Echinococcus multilocularis	expressed protein	0.0135	0.0957	0.0957
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0135	0.0957	0.2039
Brugia malayi	SH2 domain containing protein	0.0411	0.3916	0.8342
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0135	0.0957	0.4782
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0348	0.324	0.324
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0135	0.0957	0.2039
Echinococcus granulosus	Regulator of G protein signaling 20	0.0135	0.0957	0.0957
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0976	1	1
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0841	0.8546	0.8546
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0232	0.2001	1
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0135	0.0957	0.0957
Echinococcus multilocularis	regulator of G protein signaling 3	0.0135	0.0957	0.0957
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0046	0	0.5
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0976	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0135	0.0957	0.0957
Entamoeba histolytica	hypothetical protein	0.0135	0.0957	0.4782
Echinococcus multilocularis	expressed conserved protein	0.0099	0.0562	0.0562
Schistosoma mansoni	axis inhibition protein axin	0.0135	0.0957	0.0957
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.007	0.026	0.1297
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0046	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0847	0.0847
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0232	0.2001	0.4264
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0483	0.4694	0.4694
Echinococcus granulosus	regulator of G protein signaling 3	0.0135	0.0957	0.0957
Echinococcus multilocularis	regulator of G protein signaling 3	0.0135	0.0957	0.0957
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.007	0.026	0.1297
Echinococcus granulosus	axis inhibition protein axin	0.0135	0.0957	0.0957
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0046	0	0.5
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0348	0.324	0.6903
Echinococcus granulosus	regulator of G protein signaling 7	0.0135	0.0957	0.0957
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0135	0.0957	0.0957
Loa Loa (eye worm)	RGS-3 protein	0.0135	0.0957	0.0957
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0046	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.007	0.026	0.1297
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0337	0.3121	0.3121
Schistosoma mansoni	hypothetical protein	0.0099	0.0562	0.0562
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0046	0	0.5
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0337	0.3121	0.3121
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.007	0.026	0.1297
Echinococcus granulosus	expressed conserved protein	0.0099	0.0562	0.0562
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.007	0.026	0.026
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0232	0.2001	1
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0135	0.0957	0.0957
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0135	0.0957	0.0957
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.007	0.026	0.1297
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0232	0.2001	1
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0348	0.324	0.324
Brugia malayi	PXA domain containing protein	0.0135	0.0957	0.2039
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0083	0.0398	0.1989
Schistosoma mansoni	serine/threonine protein kinase	0.0483	0.4694	0.4694
Loa Loa (eye worm)	phosphatidylinositol 3	0.006	0.0147	0.0147
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0222	0.1889	0.9436
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.007	0.026	0.0553
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Echinococcus multilocularis	axis inhibition protein axin	0.0135	0.0957	0.0957
Echinococcus granulosus	axis inhibition protein axin	0.0135	0.0957	0.0957
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0195	0.1603	0.8011
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0107	0.0658	0.0658
Schistosoma mansoni	regulator of G protein signaling	0.0135	0.0957	0.0957
Echinococcus granulosus	regulator of G protein signaling 7	0.0135	0.0957	0.0957
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.006	0.0147	0.0733
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0046	0	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0135	0.0957	0.0957
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0348	0.324	0.324
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0841	0.8546	0.8546
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0232	0.2001	1
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Schistosoma mansoni	axis inhibition protein axin	0.0135	0.0957	0.0957
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0135	0.0957	0.0957
Echinococcus multilocularis	regulator of G protein signaling 7	0.0135	0.0957	0.0957
Schistosoma mansoni	regulator of G protein signaling	0.0135	0.0957	0.0957
Entamoeba histolytica	hypothetical protein	0.0135	0.0957	0.4782
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0232	0.2001	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0658	0.0658
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0348	0.324	0.324
Brugia malayi	regulator of G-protein signaling rgs-7	0.0135	0.0957	0.2039
Loa Loa (eye worm)	PXA domain-containing protein	0.0135	0.0957	0.0957
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0171	0.1344	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0976	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0232	0.2001	1
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0135	0.0957	0.0957
Entamoeba histolytica	hypothetical protein	0.0208	0.1742	0.8703
Echinococcus multilocularis	regulator of G protein signaling 7	0.0135	0.0957	0.0957
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0105	0.0627	0.0627
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0483	0.4694	1
Brugia malayi	hypothetical protein	0.0135	0.0957	0.2039
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0337	0.3121	0.3121
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.007	0.026	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Brugia malayi	PXA domain containing protein	0.0135	0.0957	0.2039
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0107	0.0658	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Echinococcus granulosus	regulator of G protein signaling 3	0.0135	0.0957	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0957	0.0957
Echinococcus multilocularis	axis inhibition protein axin	0.0135	0.0957	0.0957
Brugia malayi	regulator of G-protein signaling egl-10	0.0135	0.0957	0.2039
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0195	0.1603	0.8011
Loa Loa (eye worm)	hypothetical protein	0.0411	0.3916	0.3916
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0104	0.0623	0.1327
Entamoeba histolytica	hypothetical protein	0.0135	0.0957	0.4782
Schistosoma mansoni	z-protein (S1r protein)	0.0135	0.0957	0.0957
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0135	0.0957	0.0957
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0107	0.0658	0.1401
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0105	0.0627	0.0627
Echinococcus multilocularis	regulator of G protein signaling	0.0135	0.0957	0.0957
Echinococcus granulosus	expressed protein	0.0135	0.0957	0.0957
Brugia malayi	hypothetical protein	0.0135	0.0957	0.2039
Loa Loa (eye worm)	phosphatidylinositol 3	0.0312	0.2862	0.2862
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.007	0.026	0.1297
Trichomonas vaginalis	conserved hypothetical protein	0.0135	0.0957	0.4782
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0208	0.1742	0.8703

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 5 %	Toxicity in rag1-deficient mouse xenografted with human U87MG cells assessed as body weight loss at 60 mg/kg, ip qd after 14 days relative to control	ChEMBL.	23644197
IC50 (binding)	= 4.5 nM	Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP	ChEMBL.	23644197
IC50 (binding)	= 7.3 nM	Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP	ChEMBL.	23644197
IC50 (binding)	= 11 nM	Inhibition of recombinant PI3K p110alpha/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP	ChEMBL.	23644197

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: CHEMBL2393134

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 1780279