TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.502 | Formula: C21H22N6O4S
H donors: 1 H acceptors: 6 LogP: 2.03 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccn2c(c1)c(cn2)CN1CCC[C@@H](C1)NS(=O)(=O)c1cc(ccc1C)[N+](=O)[O-]
InChi: 1S/C21H22N6O4S/c1-15-4-5-19(27(28)29)10-21(15)32(30,31)24-18-3-2-7-25(14-18)13-17-12-23-26-8-6-16(11-22)9-20(17)26/h4-6,8-10,12,18,24H,2-3,7,13-14H2,1H3/t18-/m0/s1
InChiKey: AJBRRCISJUTULW-SFHVURJKSA-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 delta	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 beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, 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
Entamoeba histolytica	hypothetical protein	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	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
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
Leishmania mexicana	phosphatidylinositol 3-kinase, 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
Trypanosoma cruzi	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
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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	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
Leishmania infantum	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
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
Loa Loa (eye worm)	phosphatidylinositol 3	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
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	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 %
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0277	0.0272	0.6923
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0179	0.0138	0.1081
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Onchocerca volvulus		0.0139	0.0083	0.015
Echinococcus granulosus	insulin receptor	0.0182	0.0142	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Echinococcus multilocularis	Immunoglobulin	0.0179	0.0138	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0192	0.0169
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.4049	0.5458	1
Schistosoma mansoni	tyrosine kinase	0.0113	0.0047	0.0226
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0182	0.0142	0.0909
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.1256	0.1618	0.1599
Brugia malayi	hypothetical protein	0.0179	0.0138	0.0096
Echinococcus granulosus	neuroglian	0.0197	0.0162	0.0213
Loa Loa (eye worm)	phosphatidylinositol 3	0.0511	0.0593	0.0572
Loa Loa (eye worm)	PAN domain-containing protein	0.0139	0.0083	0.006
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0063	0.004
Brugia malayi	Immunoglobulin I-set domain containing protein	0.1256	0.1618	0.1582
Loa Loa (eye worm)	TK/INSR protein kinase	0.0182	0.0142	0.0119
Schistosoma mansoni	hypothetical protein	0.0874	0.1092	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0182	0.0142	0.0176
Loa Loa (eye worm)	plexin A	0.0148	0.0094	0.0071
Loa Loa (eye worm)	PAN domain-containing protein	0.0139	0.0083	0.006
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0201	0.0168	0.0225
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.011	0.0042	0.1136
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0559	0.066	0.5958
Echinococcus granulosus	Immunoglobulin	0.0179	0.0138	0.0169
Schistosoma mansoni	vesicular amine transporter	0.0179	0.0138	0.1081
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0351	0.0373	1
Onchocerca volvulus		0.0139	0.0083	0.015
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0208	0.0178	0.0136
Toxoplasma gondii	PAN domain-containing protein	0.2162	0.2864	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.011	0.0042	0.5
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Schistosoma mansoni	cell adhesion molecule	0.0201	0.0168	0.1362
Loa Loa (eye worm)	PAN domain-containing protein	0.0139	0.0083	0.006
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0351	0.0373	0.0332
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Onchocerca volvulus		0.0874	0.1092	0.791
Onchocerca volvulus		0.0139	0.0083	0.015
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.011	0.0042	0.055
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0559	0.066	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0192	0.0169
Onchocerca volvulus		0.0139	0.0083	0.015
Onchocerca volvulus		0.0139	0.0083	0.015
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0559	0.066	0.5864
Echinococcus multilocularis	roundabout 2	0.0219	0.0192	0.1389
Echinococcus granulosus	twitchin	0.0197	0.0162	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Loa Loa (eye worm)	PAN domain-containing protein	0.0139	0.0083	0.006
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0144	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Echinococcus granulosus	roundabout 2	0.0219	0.0192	0.0268
Schistosoma mansoni	tyrosine kinase	0.0182	0.0142	0.1115
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.011	0.0042	0.1136
Brugia malayi	plexin A	0.0148	0.0094	0.0052
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.011	0.0042	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0874	0.1092	0.1072
Schistosoma mansoni	plexin	0.0125	0.0063	0.038
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0113	0.0047	0.0023
Echinococcus granulosus	defective proboscis extension response	0.0179	0.0138	0.0169
Loa Loa (eye worm)	TK/ALK protein kinase	0.735	0.9997	1
Echinococcus multilocularis	insulin receptor	0.0182	0.0142	0.0909
Schistosoma mansoni	tyrosine kinase	0.0113	0.0047	0.0226
Onchocerca volvulus		0.0139	0.0083	0.015
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0184	0.0144	0.0181
Toxoplasma gondii	PAN domain-containing protein	0.2162	0.2864	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0179	0.0138	0.1081
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0351	0.0373	1
Brugia malayi	Protein kinase domain containing protein	0.0182	0.0142	0.01
Echinococcus granulosus	plexin a4	0.0148	0.0094	0.0089
Echinococcus granulosus	MAM	0.0874	0.1092	0.1933
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0351	0.0373	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0139	0.0083	0.006
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0184	0.0144	0.0935
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0228	0.0205	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0302	0.0307	0.8221
Schistosoma mansoni	nephrin	0.0197	0.0162	0.1301
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0337	0.0354	0.9484
Schistosoma mansoni	hypothetical protein	0.0874	0.1092	1
Echinococcus multilocularis	MAM	0.0874	0.1092	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0179	0.0138	0.0096
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Schistosoma mansoni	tyrosine kinase	0.0113	0.0047	0.0226
Brugia malayi	Protein kinase domain containing protein	0.0125	0.0064	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0874	0.1092	0.1072
Brugia malayi	hypothetical protein	0.0874	0.1092	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Onchocerca volvulus		0.0998	0.1264	0.9225
Onchocerca volvulus		0.0139	0.0083	0.015
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Brugia malayi	Fibronectin type III domain containing protein	0.0179	0.0138	0.0096
Onchocerca volvulus		0.0139	0.0083	0.015
Onchocerca volvulus		0.0874	0.1092	0.791
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0277	0.0272	0.6923
Entamoeba histolytica	hypothetical protein	0.0302	0.0307	0.8221
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0351	0.0373	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0351	0.0373	1
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Loa Loa (eye worm)	hypothetical protein	0.0167	0.012	0.0098
Brugia malayi	Plexin repeat family protein	0.0125	0.0063	0.0021
Brugia malayi	Furin-like cysteine rich region family protein	0.0113	0.0047	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0083	0.006
Onchocerca volvulus	Tyrosine kinase homolog	0.1071	0.1365	1
Echinococcus multilocularis	neuroglian	0.0197	0.0162	0.11
Onchocerca volvulus		0.0139	0.0083	0.015
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0168	0.0145
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0351	0.0373	1
Echinococcus multilocularis	Immunoglobulin	0.0179	0.0138	0.0874
Echinococcus multilocularis	plexin a4	0.0148	0.0094	0.0458
Brugia malayi	PAN domain containing protein	0.0139	0.0083	0.004
Schistosoma mansoni	tyrosine kinase	0.0182	0.0142	0.1115
Loa Loa (eye worm)	hypothetical protein	0.642	0.8718	0.8718
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0184	0.0144	0.0102
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0136	0.0078	0.2085
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0179	0.0138	0.0115
Onchocerca volvulus		0.0139	0.0083	0.015
Onchocerca volvulus		0.0139	0.0083	0.015
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0179	0.0138	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0874	0.1092	0.1072

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 uM	Inhibition of PI3Kalpha (unknown origin)	LITERATURE.	No reference
IC50 (binding)	> 1 uM	Inhibition of PI3Kdelta (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: CHEMBL3134284

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 1849256