TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.355 | Formula: C15H19N7O5
H donors: 5 H acceptors: 7 LogP: -2.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC[C@H](N1)C(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChi: 1S/C15H19N7O5/c16-12-9-13(19-4-18-12)22(5-20-9)15-11(25)10(24)7(27-15)3-17-14(26)6-1-2-8(23)21-6/h4-7,10-11,15,24-25H,1-3H2,(H,17,26)(H,21,23)(H2,16,18,19)/t6-,7+,10+,11+,15+/m0/s1
InChiKey: CHGUKXRWVOBQQH-WERHYGNASA-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	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0307	0.6622	0.6622
Entamoeba histolytica	protein kinase 2, putative	0.0284	0.6087	0.6087
Entamoeba histolytica	protein kinase, putative	0.0147	0.2843	0.2843
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0147	0.2843	0.0081
Entamoeba histolytica	protein kinase, putative	0.0451	1	1
Trypanosoma cruzi	Protein kinase B	0.0307	0.6622	1
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0284	0.6087	0.8584
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0284	0.6087	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0147	0.2843	0.0081
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Leishmania major	serine/threonine-protein kinase a, putative	0.0026	0	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0428	0.9465	0.9259
Entamoeba histolytica	protein kinase, putative	0.0451	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2843	0.0081
Brugia malayi	protein kinase C II.	0.0147	0.2843	0.0081
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0451	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0147	0.2843	0.2843
Brugia malayi	Protein kinase domain containing protein	0.0147	0.2843	0.0081
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0281	0.6013	0.8387
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0451	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0147	0.2843	0.2843
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0284	0.6087	0.8584
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0428	0.9465	0.9259
Brugia malayi	Hr1 repeat family protein	0.0147	0.2843	0.0081
Echinococcus granulosus	serine/threonine protein kinase	0.0307	0.6622	1
Echinococcus granulosus	nervana 2	0.0281	0.6013	0.8387
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0026	0	0.5
Echinococcus multilocularis	Glutaredoxin protein 5	0.0281	0.6013	0.8387
Toxoplasma gondii	AGC kinase	0.0428	0.9465	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0147	0.2843	0.0081
Schistosoma mansoni	serine/threonine-protein kinase	0.0307	0.6622	1
Echinococcus multilocularis	nervana 2	0.0281	0.6013	0.8387
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0281	0.6013	0.8387
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0284	0.6087	1
Giardia lamblia	Kinase, AGC PKA	0.0284	0.6087	0.5
Echinococcus multilocularis	rac serine:threonine kinase	0.0307	0.6622	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0284	0.6087	0.8584
Trichomonas vaginalis	AGC family protein kinase	0.0147	0.2843	0.2843
Leishmania major	protein kinase, putative	0.0026	0	0.5
Leishmania major	folate/biopterin transporter, putative	0.0026	0	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0284	0.6087	0.9192
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0147	0.2843	0.0081
Trichomonas vaginalis	AGC family protein kinase	0.0169	0.3378	0.3378
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0307	0.6622	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0147	0.2843	0.0081
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0147	0.2843	0.0081
Entamoeba histolytica	protein kinase, putative	0.0428	0.9465	0.9465
Echinococcus multilocularis	nervana 2	0.0281	0.6013	0.8387
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0307	0.6622	0.6622
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0026	0	0.5
Echinococcus granulosus	nervana 2	0.0281	0.6013	0.8387
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0143	0.2768	0.2768
Schistosoma mansoni	serine/threonine-protein kinase	0.0307	0.6622	1
Brugia malayi	Protein kinase domain containing protein	0.0147	0.2843	0.0081
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0451	1	1
Echinococcus granulosus	Glutaredoxin protein 5	0.0281	0.6013	0.8387
Leishmania major	protein kinase, putative	0.0026	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	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: CHEMBL1883088

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 1552053