TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.468 | Formula: C19H22N4O3S
H donors: 1 H acceptors: 3 LogP: 1.6 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CC(c2c1cccc2)C)Cc1nc(sc1C(=O)N)N1CCOCC1
InChi: 1S/C19H22N4O3S/c1-12-11-23(15-5-3-2-4-13(12)15)16(24)10-14-17(18(20)25)27-19(21-14)22-6-8-26-9-7-22/h2-5,12H,6-11H2,1H3,(H2,20,25)
InChiKey: VRFSADMGIMNNAF-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 gamma	Starlite/ChEMBL	References
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit alpha	Starlite/ChEMBL	References
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit beta	Starlite/ChEMBL	References
Homo sapiens	phosphatidylinositol-4,5-bisphosphate 3-kinase, catalytic subunit delta	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, 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	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
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	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
Echinococcus granulosus	phosphatidylinositol 45 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
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
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
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
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
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 mexicana	phosphatidylinositol 3-kinase, 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
Entamoeba histolytica	hypothetical protein	0.0415	0.5399	0.8126
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.038	0.4835	0.7276
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0493	0.6644	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0415	0.5399	0.8126
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0218	0.2221	0.3343
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.008	0	0.5
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0701	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0493	0.6644	1
Brugia malayi	hypothetical protein	0.0162	0.1323	0.1992
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0157	0.1245	0.1874
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0583	0.8093	0.8093
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0276	0.3154	0.3154
Onchocerca volvulus		0.038	0.4835	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0624	0.8755	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.008	0	0.5
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0218	0.2221	0.3343
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1323	0.1512
Loa Loa (eye worm)	phosphatidylinositol 3	0.0139	0.0952	0.1087
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0374	0.4735	0.7127
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0157	0.1245	1
Brugia malayi	hypothetical protein	0.0218	0.2221	0.3343
Loa Loa (eye worm)	hypothetical protein	0.0276	0.3154	0.3603
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0583	0.8093	0.8093
Onchocerca volvulus		0.0218	0.2221	0.2556
Onchocerca volvulus		0.038	0.4835	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0493	0.6644	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.038	0.4835	0.7276
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2221	0.2537
Onchocerca volvulus		0.038	0.4835	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.008	0	0.5
Onchocerca volvulus		0.0218	0.2221	0.2556
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0218	0.2221	0.2537
Brugia malayi	LBP/BPI	0.0162	0.1323	0.1992
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0139	0.0952	0.1432
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0276	0.3154	0.4747
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0208	0.2065	0.3109
Loa Loa (eye worm)	hypothetical protein	0.0217	0.22	0.2512
Onchocerca volvulus		0.038	0.4835	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0493	0.6644	1
Onchocerca volvulus		0.038	0.4835	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0157	0.1245	0.1874
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0157	0.1245	0.1245
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2221	0.2537
Trichomonas vaginalis	conserved hypothetical protein	0.0162	0.1323	0.1992
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0493	0.6644	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0157	0.1245	0.1874
Schistosoma mansoni	tyrosine kinase	0.0572	0.7927	0.7927
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0199	0.1909	0.2873
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0157	0.1245	0.1874
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0218	0.2221	0.2537
Onchocerca volvulus		0.038	0.4835	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2221	0.2537
Loa Loa (eye worm)	hypothetical protein	0.038	0.4835	0.5522
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.038	0.4835	0.7276
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1323	0.1512
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2221	0.2537
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0701	1	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0218	0.2221	0.3343
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0493	0.6644	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0157	0.1245	0.1874
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.038	0.4835	0.5522
Onchocerca volvulus		0.038	0.4835	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.2221	0.2537
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0157	0.1245	0.1874
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1323	0.1512
Brugia malayi	hypothetical protein	0.0218	0.2221	0.3343
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.008	0	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0374	0.4735	0.7127
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1323	0.1512
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0276	0.3154	0.3154
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0493	0.6644	1
Onchocerca volvulus		0.038	0.4835	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0474	0.6351	0.9559
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0297	0.349	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.008	0	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0157	0.1245	0.1874

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 75 nM	Inhibition of PI3Kbeta in human PTEN-deficient PC3 cells assessed as Akt phosphorylation at S473	ChEMBL.	24560540
IC50 (binding)	= 130 nM	Inhibition of human PI3Kbeta after 15 mins	ChEMBL.	24560540
IC50 (binding)	= 567 nM	Inhibition of human PI3Kdelta after 15 mins	ChEMBL.	24560540
IC50 (binding)	= 4203 nM	Inhibition of human PI3Kgamma after 15 mins	ChEMBL.	24560540
IC50 (binding)	> 10000 nM	Inhibition of human PI3Kalpha after 15 mins	ChEMBL.	24560540

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: CHEMBL3125387

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 1823420