TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.445 | Formula: C8H15N7O2S3
H donors: 5 H acceptors: 3 LogP: -1.55 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NC(=Nc1scc(n1)CSCC/C(=N/[S+](=O)(N)[O-])/N)N
InChi: 1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H8-,9,10,11,12,13,14,15,16,17)
InChiKey: VZUQZRYQNIGGIH-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	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Rattus norvegicus	Peripheral myelin protein 22	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	Peripheral myelin protein 22	160 aa	129 aa	25.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0383	1	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0243	0.5974	0.5974
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1222	0.1696
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0206	0.49	0.6797
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0061	0.0703	0.1177
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0681	0.0945
Schistosoma mansoni	pyruvate dehydrogenase	0.023	0.5582	0.5582
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0079	0.1225	0.205
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.6205	0.7037
Schistosoma mansoni	pyruvate dehydrogenase	0.023	0.5582	0.5582
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0194	0.4557	0.911
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0099	0.1789	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0697	0.0966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1222	0.1696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1766	0.245
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0542	0.0751
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0098	0.1766	0.1766
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0165	0.3717	0.6931
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0243	0.5974	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0681	0.0945
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0084	0.1378	0.1911
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0073	0.1046	0.1046
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.0085	0.1397	0.4436
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0095	0.1677	0.1637
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1766	0.245
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0243	0.5974	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0697	0.0966
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0098	0.1766	0.2957
Loa Loa (eye worm)	phosphatidylinositol 3	0.0342	0.8817	1
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.7209	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0243	0.5974	0.5974
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0098	0.1766	0.1766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1222	0.1696
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0098	0.1766	0.2957
Brugia malayi	kinase, mitochondrial precursor	0.0243	0.5974	0.9627
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0044	0.0213	0.0356
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0073	0.1046	0.1451
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0085	0.1397	0.2339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0085	0.1397	0.2339
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0098	0.1766	0.2957
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0176	0.4038	0.6508
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0098	0.1766	0.2957
Loa Loa (eye worm)	hypothetical protein	0.0243	0.5974	0.6775
Brugia malayi	Pre-SET motif family protein	0.0251	0.6205	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0243	0.5974	0.5974
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0206	0.49	0.8202
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0079	0.1225	0.205
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0143	0.3086	0.4281
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0073	0.1046	0.1451
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0073	0.1046	0.1686
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1222	0.1696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0544	0.0754
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0206	0.49	0.7896
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0136	0.2859	0.4608
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0073	0.1046	0.1751
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0544	0.0754
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0098	0.1766	0.2957
Schistosoma mansoni	hypothetical protein	0.0062	0.0743	0.0743
Loa Loa (eye worm)	phosphatidylinositol 3	0.0061	0.0703	0.0797
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0697	0.0966
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0383	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0206	0.49	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0206	0.49	0.8202
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0206	0.49	0.6797
Loa Loa (eye worm)	phosphatidylinositol 3	0.0098	0.1766	0.2003
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0978	0.1109
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0085	0.1397	0.2339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0542	0.0751
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0206	0.49	0.6797
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0098	0.1766	0.1869
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0049	0.0366	0.0612
Onchocerca volvulus		0.0286	0.7209	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0243	0.5974	0.5974
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0243	0.5974	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0073	0.1046	0.1451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0544	0.0754
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0056	0.0544	0.0754
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.0542	0.0751
Entamoeba histolytica	hypothetical protein	0.0165	0.3717	0.6931
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0103	0.1903	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0143	0.3086	0.4281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0066	0.0834	0.1157
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0098	0.1766	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0136	0.2859	0.3243
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.1766	0.245
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0136	0.2859	0.2859
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0073	0.1046	0.1751
Trypanosoma cruzi	target of rapamycin kinase 3	0.0079	0.1225	0.205
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0098	0.1766	0.1766
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0136	0.2859	0.2859
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0098	0.1766	0.2957
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0098	0.1766	0.2846
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1222	0.1696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0074	0.1085	0.1505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0891	0.1236
Giardia lamblia	GTOR	0.0098	0.1766	0.9047

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8437 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	4.2562 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5797 uM	PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element beta-lactamase assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.933 uM	PUBCHEM_BIOASSAY: qHTS Validation Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1236151