TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.502 | Formula: C21H22N6O4S
H donors: 0 H acceptors: 6 LogP: 1.79 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccn2c(c1)c(cn2)CN1CCCN(CC1)S(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
InChi: 1S/C21H22N6O4S/c1-16-3-4-19(27(28)29)12-21(16)32(30,31)25-7-2-6-24(9-10-25)15-18-14-23-26-8-5-17(13-22)11-20(18)26/h3-5,8,11-12,14H,2,6-7,9-10,15H2,1H3
InChiKey: LTNJMQXCQPMCDI-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 beta	Starlite/ChEMBL	No references
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha	Starlite/ChEMBL	No references
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, 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
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
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
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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
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
Trypanosoma cruzi	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
Loa Loa (eye worm)	hypothetical protein	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 mexicana	phosphatidylinositol 3-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
Entamoeba histolytica	phosphatidylinositol 3-kinase, 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
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta	582 aa	491 aa	25.2 %
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
Schistosoma mansoni	hypothetical protein	0.079	0.0765	0.0751
Entamoeba histolytica	hypothetical protein	0.079	0.0765	1
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.079	0.0765	0.0751
Trichomonas vaginalis	conserved hypothetical protein	0.079	0.0765	1
Toxoplasma gondii	hypothetical protein	0.079	0.0765	0.5
Leishmania major	glycerol uptake protein, putative	0.079	0.0765	0.5
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.079	0.0765	0.0674
Brugia malayi	MBOAT family protein	0.079	0.0765	0.0751
Schistosoma mansoni	zinc finger protein	0.9163	1	1
Loa Loa (eye worm)	hhat protein	0.079	0.0765	0.0765
Loa Loa (eye worm)	hypothetical protein	0.079	0.0765	0.0765
Brugia malayi	MBOAT family protein	0.079	0.0765	0.0751
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.079	0.0765	0.0751
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0351	0.0281	0.3542
Echinococcus granulosus	sterol O acyltransferase 1	0.079	0.0765	0.0674
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.079	0.0765	0.0674
Loa Loa (eye worm)	MBOAT family protein	0.079	0.0765	0.0765
Echinococcus granulosus	o acyltransferase membrane bound domain	0.079	0.0765	0.0674
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0559	0.0511	0.0418
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0351	0.0281	0.3542
Echinococcus multilocularis	zinc finger protein	0.8374	0.9129	0.9121
Trichomonas vaginalis	conserved hypothetical protein	0.079	0.0765	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.079	0.0765	0.5
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.079	0.0765	0.0751
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.079	0.0765	0.0751
Trypanosoma cruzi	glycerol uptake protein, putative	0.079	0.0765	1
Loa Loa (eye worm)	MBOAT family protein	0.079	0.0765	0.0765
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0208	0.0124	0.0109
Brugia malayi	MBOAT family protein	0.079	0.0765	0.0751
Brugia malayi	Hhat protein	0.079	0.0765	0.0751
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.079	0.0765	0.0674
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.079	0.0765	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0184	0.0097	0.0082
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.079	0.0765	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0078	0.0078
Loa Loa (eye worm)	phosphatidylinositol 3	0.0511	0.0457	0.0457
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0351	0.0281	0.0266
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0277	0.0199	0.2452
Entamoeba histolytica	hypothetical protein, conserved	0.079	0.0765	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.079	0.0765	0.0765
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.079	0.0765	0.5
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.079	0.0765	0.0674
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0351	0.0281	0.3542
Leishmania major	glycerol uptake protein, putative	0.079	0.0765	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.079	0.0765	0.0674
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0097	0.0097
Brugia malayi	MBOAT family protein	0.079	0.0765	0.0751
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.079	0.0765	0.0751
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.079	0.0765	0.0674
Onchocerca volvulus		0.079	0.0765	0.5
Entamoeba histolytica	hypothetical protein	0.0302	0.0228	0.2831
Echinococcus granulosus	zinc finger protein	0.8374	0.9129	0.9121
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0351	0.0281	0.3672
Loa Loa (eye worm)	hhat protein	0.079	0.0765	0.0765
Echinococcus granulosus	o acyltransferase membrane bound domain	0.079	0.0765	0.0674
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.079	0.0765	0.0751
Brugia malayi	diacylglycerol acyltransferase	0.079	0.0765	0.0751
Echinococcus multilocularis	sterol O acyltransferase 1	0.079	0.0765	0.0674
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0351	0.0281	0.3542
Loa Loa (eye worm)	MBOAT family protein	0.9163	1	1
Trypanosoma brucei	glycerol uptake protein, putative	0.079	0.0765	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0337	0.0265	0.3336
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.079	0.0765	0.0765
Leishmania major	glycerol uptake protein, putative	0.079	0.0765	0.5
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.079	0.0765	0.0674
Trichomonas vaginalis	porcupine, putative	0.079	0.0765	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.079	0.0765	1
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.9163	1	1
Leishmania major	glycerol uptake protein, putative	0.079	0.0765	0.5
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.9163	1	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.079	0.0765	0.0751
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.079	0.0765	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.079	0.0765	1
Entamoeba histolytica	vacuolar protein sorting 26	0.079	0.0765	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.079	0.0765	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.079	0.0765	0.0674
Treponema pallidum	alginate O-acetylation protein (algI)	0.079	0.0765	0.5
Trypanosoma cruzi	GUP1, putative	0.079	0.0765	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0044	0.0379
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.011	0.0015	0.0202
Loa Loa (eye worm)	hypothetical protein	0.079	0.0765	0.0765
Trichomonas vaginalis	conserved hypothetical protein	0.079	0.0765	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0228	0.0146	0.5
Leishmania major	hypothetical protein, conserved	0.079	0.0765	0.5
Loa Loa (eye worm)	hypothetical protein	0.079	0.0765	0.0765
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0351	0.0281	0.3672
Trypanosoma brucei	glycerol uptake protein, putative	0.079	0.0765	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.079	0.0765	1
Trypanosoma cruzi	GUP1, putative	0.079	0.0765	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0302	0.0228	0.2831
Leishmania major	glycerol uptake protein, putative	0.079	0.0765	0.5
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.079	0.0765	0.0674
Loa Loa (eye worm)	hypothetical protein	0.079	0.0765	0.0765
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0559	0.0511	0.0418
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.079	0.0765	0.5
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.079	0.0765	0.0674
Trichomonas vaginalis	transmembrane protein nessy, putative	0.079	0.0765	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0559	0.0511	0.0496
Echinococcus granulosus	o acyltransferase membrane bound domain	0.079	0.0765	0.0674
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0277	0.0199	0.2452

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 uM	Inhibition of PI3Kdelta (unknown origin)	LITERATURE.	No reference
IC50 (binding)	> 1 uM	Inhibition of PI3Kalpha (unknown origin)	LITERATURE.	No reference
IC50 (binding)	> 1 uM	Inhibition of PI3Kbeta (unknown origin)	LITERATURE.	No reference

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: CHEMBL3134288

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1849260