TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 368.363 | Formula: C15H21FN6O4
H donors: 3 H acceptors: 5 LogP: -0.58 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1nnn(c1)[C@]1(CO)O[C@H]([C@H]([C@@H]1O)F)n1ccc(nc1=O)N
InChi: 1S/C15H21FN6O4/c1-2-3-4-9-7-22(20-19-9)15(8-23)12(24)11(16)13(26-15)21-6-5-10(17)18-14(21)25/h5-7,11-13,23-24H,2-4,8H2,1H3,(H2,17,18,25)/t11-,12-,13+,15+/m0/s1
InChiKey: JIWGEKATVVLWQS-RMRHIDDWSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	btb and poz domain-containing protein	0.0138	0.0099	0.0099
Mycobacterium leprae	PROBABLE CONSERVED TRANSMEMBRANE PROTEIN	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Echinococcus granulosus	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Loa Loa (eye worm)	hypothetical protein	0.099	0.2935	0.2963
Schistosoma mansoni	dock	0.0138	0.0099	0.0099
Plasmodium vivax	LCCL domain-containing protein	0.0138	0.0099	0.5
Entamoeba histolytica	diacylglycerol kinase, putative	0.0108	0	0.5
Plasmodium falciparum	LCCL domain-containing protein	0.0138	0.0099	0.5
Echinococcus multilocularis	raf serine:threonine protein kinase	0.3113	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Loa Loa (eye worm)	TK/DDR protein kinase	0.099	0.2935	0.2963
Loa Loa (eye worm)	raf kinase	0.3086	0.9908	1
Mycobacterium tuberculosis	Possible arabinofuranosyltransferase AftD	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Brugia malayi	Protein kinase domain containing protein	0.1128	0.3394	0.3521
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0099	0.01
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Brugia malayi	Raf kinase	0.3005	0.964	1
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0138	0.0099	1
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Echinococcus granulosus	discoidin domain receptor	0.1101	0.3303	0.3303
Echinococcus granulosus	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Schistosoma mansoni	discoidin domain receptor	0.0138	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Trichomonas vaginalis	hypothetical protein	0.0138	0.0099	0.5
Schistosoma mansoni	discoidin domain receptor	0.0138	0.0099	0.0099
Entamoeba histolytica	diacylglycerol kinase, putative	0.0108	0	0.5
Toxoplasma gondii	PA14 domain-containing protein	0.0138	0.0099	1
Onchocerca volvulus		0.1128	0.3394	1
Echinococcus granulosus	Coagulation factor 5 8 type C terminal	0.0138	0.0099	0.0099
Plasmodium vivax	LCCL domain-containing protein	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Schistosoma mansoni	hypothetical protein	0.0138	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Entamoeba histolytica	hypothetical protein	0.0108	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Plasmodium falciparum	LCCL domain-containing protein	0.0138	0.0099	0.5
Echinococcus granulosus	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Schistosoma mansoni	septate junction protein	0.0138	0.0099	0.0099
Schistosoma mansoni	serine/threonine protein kinase	0.3113	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Echinococcus multilocularis	Coagulation factor 5 8 type, C terminal	0.0138	0.0099	0.0099
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Loa Loa (eye worm)	hypothetical protein	0.0138	0.0099	0.01
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0138	0.0099	0.5
Onchocerca volvulus		0.0138	0.0099	0.0292
Loa Loa (eye worm)	hypothetical protein	0.1101	0.3303	0.3333
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0138	0.0099	1
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0138	0.0099	0.0099
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.2105	0.6646	0.6646
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0138	0.0099	0.5
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0138	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0138	0.0099	0.5
Echinococcus multilocularis	discoidin domain receptor	0.0138	0.0099	0.0099
Echinococcus multilocularis	nuclear receptor 2C2 associated protein	0.0138	0.0099	0.0099
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0138	0.0099	1
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.177	0.5532	0.5583

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	>= 25 uM	Cytotoxicity against human MT2 cells by MTT assay	ChEMBL.	23570720

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: CHEMBL2380562

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1761778