TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.387 | Formula: C19H19N5O
H donors: 1 H acceptors: 3 LogP: 2.75 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccccc1
InChi: 1S/C19H19N5O/c1-2-4-16(5-3-1)22-19-21-9-7-17(23-19)15-6-8-20-18(14-15)24-10-12-25-13-11-24/h1-9,14H,10-13H2,(H,21,22,23)
InChiKey: DTSPPRSFKBTQDO-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	SMG1 phosphatidylinositol 3-kinase-related kinase	Starlite/ChEMBL	References
Homo sapiens	mechanistic target of rapamycin (serine/threonine kinase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Brugia malayi	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Toxoplasma gondii	target of rapamycin (TOR), putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma japonicum	ko:K08873 PI-3-kinase-related kinase SMG-1, putative	Get druggable targets OG5_131142	All targets in OG5_131142
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma japonicum	FKBP12-rapamycin complex-associated protein, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Echinococcus multilocularis	serine:threonine protein kinase SMG1	Get druggable targets OG5_131142	All targets in OG5_131142
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_131142	All targets in OG5_131142
Giardia lamblia	GTOR	Get druggable targets OG5_127212	All targets in OG5_127212
Neospora caninum	Phosphatidylinositol 3-kinase tor2, related	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania donovani	Phosphatidylinositol 3-kinase tor2	Get druggable targets OG5_127212	All targets in OG5_127212
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	Get druggable targets OG5_127212	All targets in OG5_127212
Candida albicans	similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	Get druggable targets OG5_127212	All targets in OG5_127212
Echinococcus granulosus	serine:threonine protein kinase SMG1	Get druggable targets OG5_131142	All targets in OG5_131142
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma brucei gambiense	phosphatidylinositol 3 kinase, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma japonicum	FKBP12-rapamycin complex-associated protein, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania mexicana	phosphatidylinositol 3-kinase (tor2)-like protein	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania braziliensis	target of rapamycin (TOR) kinase 2, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Candida albicans	similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania donovani	Phosphatidylinositol 3-kinase tor1	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Leishmania major	target of rapamycin (TOR) kinase 2, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania mexicana	phosphatidylinositol 3 kinase, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Candida albicans	frameshifted from upsteam TOR2 CDS (CaP19.9461)	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma mansoni	fkbp-rapamycin associated protein	Get druggable targets OG5_131142	All targets in OG5_131142
Candida albicans	similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania infantum	target of rapamycin (TOR) kinase 1, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma japonicum	ko:K07203 FKBP12-rapamycin complex-associated protein, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Loa Loa (eye worm)	phosphatidylinositol 3	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma congolense	Phosphatidylinositol 3-kinase tor1	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania major	target of rapamycin (TOR) kinase 1, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma brucei gambiense	phosphatidylinositol 3-kinase tor, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Leishmania infantum	target of rapamycin (TOR) kinase 2, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127212	All targets in OG5_127212
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131142	All targets in OG5_131142
Candida albicans	frameshifted from upstream TOR2 CDS (CaP19.1905)	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	Get druggable targets OG5_127212	All targets in OG5_127212
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	Get druggable targets OG5_127212	All targets in OG5_127212
Schistosoma japonicum	FKBP12-rapamycin complex-associated protein, putative	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	Get druggable targets OG5_127212	All targets in OG5_127212
Trypanosoma congolense	Phosphatidylinositol 3-kinase tor2	Get druggable targets OG5_127212	All targets in OG5_127212
Trichomonas vaginalis	PIKK family atypical protein kinase	Get druggable targets OG5_127212	All targets in OG5_127212
Candida albicans	similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n	Get druggable targets OG5_127212	All targets in OG5_127212

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Loa Loa (eye worm)	norepinephrine transporter	0.0059	0.463	0.5429
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0067	0.5547	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.1977	0.102
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.3338	0.6019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.2976	0.5366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.2533	0.4567
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.2359	0.2005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1363	0.2458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2651	0.478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2651	0.478
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0067	0.5547	0.534
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0057	0.4459	0.5788
Loa Loa (eye worm)	hypothetical protein	0.0057	0.4459	0.5144
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2646	0.477
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1429	0.0109
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0443	0.0799
Trypanosoma cruzi	target of rapamycin kinase 3	0.0056	0.4264	0.7487
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0067	0.5547	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0067	0.5547	0.534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.4259	0.7678
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0053	0.3934	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0056	0.4264	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2651	0.478
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0031	0.1363	0.0963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.4259	0.7678
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2646	0.477
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.1977	0.1605
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.1977	0.2211
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0067	0.5547	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2646	0.477
Loa Loa (eye worm)	hypothetical protein	0.0059	0.463	0.5429
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0105	1	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0031	0.1363	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.3013	0.5433
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.5547	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.463	0.5429
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.1704	0.3072
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.3013	0.5433
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1363	0.2458
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0031	0.1363	0.1803
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.003	0.1288	0.1656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.2651	0.478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.5547	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0059	0.463	0.6035
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.4259	0.7678
Loa Loa (eye worm)	serotonin transporter b	0.0059	0.463	0.5429
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.1704	0.3072
Loa Loa (eye worm)	hypothetical protein	0.0082	0.7381	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0067	0.5547	0.6952
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0067	0.5547	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0059	0.463	0.4381
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0067	0.5547	1
Echinococcus multilocularis	serotonin transporter	0.0059	0.463	0.4381
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0067	0.5547	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0027	0.0925	0.0946
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0031	0.1363	0.0963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.4259	0.7678
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0031	0.1363	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0059	0.463	0.5429
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0067	0.5547	0.534
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0105	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.2976	0.5366
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1363	0.2458
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0056	0.4264	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0443	0.0799
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Treponema pallidum	sodium- and chloride- dependent transporter	0.0059	0.463	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0023	0.0443	0.0799
Schistosoma mansoni	hypothetical protein	0.0035	0.184	0.1461
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0067	0.5547	0.7356
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0059	0.463	0.5429
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0031	0.1363	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1363	0.2458
Giardia lamblia	GTOR	0.0067	0.5547	0.5
Echinococcus granulosus	serotonin transporter	0.0059	0.463	0.4381
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1363	0.2458
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0031	0.1363	0.0963
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.1977	0.1605
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.3934	0.7092
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0067	0.5547	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.184	0.0792
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.2359	0.2005
Brugia malayi	hypothetical protein	0.0082	0.7381	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.7381	1
Onchocerca volvulus		0.0059	0.463	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.3013	0.5433
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.5547	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0031	0.1363	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.4259	0.7678
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0067	0.5547	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0059	0.4626	0.8341
Schistosoma mansoni	sodium/chloride dependent transporter	0.0059	0.463	0.4381

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of CDK2	ChEMBL.	23021994
IC50 (binding)		Inhibition of CDK1	ChEMBL.	23021994
IC50 (binding)	= 1.5 uM	Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged p53 as substrate after 1 hr by DELFIA assay	ChEMBL.	23021994
IC50 (binding)	> 4 uM	Inhibition of mTOR	ChEMBL.	23021994

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: CHEMBL2158852

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 1716672