TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.299 | Formula: C16H15FN2O5
H donors: 2 H acceptors: 3 LogP: 1.83 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(Cc1occ(c1)C(=O)Oc1ccc(cc1F)C(=N)N)C
InChi: 1S/C16H15FN2O5/c1-8(15(20)21)4-11-5-10(7-23-11)16(22)24-13-3-2-9(14(18)19)6-12(13)17/h2-3,5-8H,4H2,1H3,(H3,18,19)(H,20,21)
InChiKey: MYTYNVXZNFHGKO-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	transmembrane protease, serine 15	Starlite/ChEMBL	No references
Homo sapiens	protease, serine, 1 (trypsin 1)	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)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	nuclear hormone receptor family member odr-7	0.0068	0.3899	0.3899
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0068	0.3899	0.3899
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0145	1	1
Onchocerca volvulus	Alhambra homolog	0.0026	0.0504	0.0504
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0068	0.3899	0.3899
Brugia malayi	nuclear hormone receptor	0.0145	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4553	0.4553
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.085	0.085
Echinococcus multilocularis	peregrin	0.0026	0.0504	0.0504
Echinococcus granulosus	peregrin	0.0026	0.0504	0.0504
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0145	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.085	0.085
Loa Loa (eye worm)	hypothetical protein	0.0044	0.197	0.197
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0145	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0084	0.5172	0.5172
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4553	0.4553
Brugia malayi	nuclear receptor NHR-88	0.0068	0.3899	0.3899
Brugia malayi	photoreceptor-specific nuclear receptor	0.0145	1	1
Onchocerca volvulus		0.0106	0.6922	0.6922
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0068	0.3899	0.3899
Loa Loa (eye worm)	jmjC domain-containing protein	0.0031	0.0936	0.0936
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0145	1	1
Brugia malayi	Trypsin family protein	0.0116	0.7682	0.7682
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0123	0.8212	0.8212
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Echinococcus granulosus	nuclear receptor nhr 48	0.0068	0.3899	0.3899
Onchocerca volvulus		0.0145	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0145	1	1
Brugia malayi	nuclear receptor RXR	0.0077	0.4553	0.4553
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4553	0.4553
Schistosoma mansoni	nuclear receptor	0.0068	0.3899	0.3899
Brugia malayi	nuclear receptor RXR	0.0068	0.3899	0.3899
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.196	0.196
Echinococcus granulosus	ecdysone induced protein 78C	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0145	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0068	0.3899	0.3899
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0068	0.3899	0.3899
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0068	0.3899	0.3899
Loa Loa (eye worm)	nuclear hormone receptor	0.0068	0.3899	0.3899
Brugia malayi	nuclear hormone receptor	0.0068	0.3899	0.3899
Schistosoma mansoni	coup transcription factor	0.0145	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0145	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0106	0.6854	0.6854
Brugia malayi	hypothetical protein	0.0077	0.4553	0.4553
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0026	0.0504	0.0504
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0145	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0068	0.3899	0.3899
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0068	0.3899	0.3899
Brugia malayi	Nuclear hormone receptor-like 1	0.0145	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.196	0.196
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0145	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0145	1	1
Brugia malayi	jmjC domain containing protein	0.0031	0.0936	0.0936
Echinococcus granulosus	jumonji domain containing protein	0.0036	0.1307	0.1307
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Schistosoma mansoni	RAR-like nuclear receptor	0.0145	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0145	1	1
Onchocerca volvulus		0.0068	0.3899	0.3899
Schistosoma mansoni	zinc finger protein	0.0068	0.3899	0.3899
Echinococcus granulosus	thyroid hormone receptor alpha	0.0068	0.3899	0.3899
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0145	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0145	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0145	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0068	0.3899	0.3899
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0026	0.0504	0.0504
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0084	0.5172	0.5172
Loa Loa (eye worm)	jmjC domain-containing protein	0.0053	0.2689	0.2689
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0031	0.0936	0.0936
Giardia lamblia	PHD finger protein 15	0.0026	0.0504	0.5
Brugia malayi	ecdysone receptor	0.0068	0.3899	0.3899
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Brugia malayi	PHD-finger family protein	0.0026	0.0504	0.0504
Echinococcus granulosus	PHD finger protein rhinoceros	0.0026	0.0504	0.0504
Brugia malayi	hypothetical protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0116	0.7682	0.7682
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4553	0.4553
Schistosoma mansoni	jumonji domain containing protein	0.0067	0.3791	0.3791
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0145	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Brugia malayi	nuclear receptor NHR-67	0.0068	0.3899	0.3899
Plasmodium vivax	hypothetical protein, conserved	0.0026	0.0504	0.5
Schistosoma mansoni	hypothetical protein	0.0026	0.0504	0.0504
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0077	0.4553	0.4553
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.196	0.196
Onchocerca volvulus		0.0068	0.3899	0.3899
Schistosoma mansoni	hypothetical protein	0.003	0.085	0.085
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0145	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0145	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0116	0.7682	0.7682
Brugia malayi	Bromodomain containing protein	0.0026	0.0504	0.0504
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0145	1	1
Brugia malayi	hypothetical protein	0.0077	0.4553	0.4553
Plasmodium falciparum	phd finger protein, putative	0.0026	0.0504	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0145	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0036	0.1307	0.1307
Brugia malayi	conserved hypotetical protein	0.0068	0.3899	0.3899
Schistosoma mansoni	nuclear receptor	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0145	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0068	0.3899	0.3899
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0504	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4553	0.4553
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0145	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0068	0.3899	0.3899
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0031	0.0936	0.0936
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0145	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0145	1	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0.0504	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0145	1	1
Loa Loa (eye worm)	DR-78	0.0068	0.3899	0.3899
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0068	0.3899	0.3899
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0077	0.4553	0.4553
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0145	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0077	0.4553	0.4553
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0145	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0145	1	1
Loa Loa (eye worm)	PHD-finger family protein	0.0026	0.0504	0.0504
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0077	0.4553	0.4553
Brugia malayi	Nuclear hormone receptor-like 1	0.0077	0.4553	0.4553
Brugia malayi	jmjC domain containing protein	0.0084	0.5172	0.5172
Brugia malayi	tailless protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	steroid hormone receptor	0.0145	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0145	1	1
Brugia malayi	steroid hormone receptor	0.0145	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0145	1	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0031	0.0936	0.0936
Schistosoma mansoni	nuclear hormone receptor	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0116	0.7682	0.7682
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0077	0.4553	0.4553
Onchocerca volvulus		0.0116	0.7682	0.7682
Loa Loa (eye worm)	transcription factor SMAD2	0.0106	0.6854	0.6854
Loa Loa (eye worm)	hypothetical protein	0.0068	0.3899	0.3899
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0145	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0145	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0145	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0145	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0145	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0145	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0145	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0068	0.3899	0.3899
Brugia malayi	nuclear receptor NHR-88	0.0145	1	1
Brugia malayi	MH2 domain containing protein	0.0106	0.6854	0.6854
Echinococcus granulosus	lysine specific demethylase 5A	0.0031	0.0936	0.0936
Schistosoma mansoni	nuclear hormone receptor	0.0068	0.3899	0.3899
Brugia malayi	orphan nuclear receptor NR2E1	0.0068	0.3899	0.3899
Schistosoma mansoni	retinoic acid receptor RXR	0.0145	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Brugia malayi	hypothetical protein	0.0068	0.3899	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0044	0.196	0.196
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0145	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0145	1	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0.0504	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0068	0.3899	0.3899
Brugia malayi	Nuclear hormone receptor-like 1	0.0077	0.4553	0.4553
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0068	0.3899	0.3899
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0068	0.3899	0.3899

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.53 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human enteropeptidase.	ChEMBL.	No reference
Ki (binding)	= 0.53 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human enteropeptidase.	ChEMBL.	No reference
Ki (binding)	= 0.92 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin.	ChEMBL.	No reference
Ki (binding)	= 0.92 nM	BindingDB_Patents: Inhibition Assay. Inhibition assay using human trysin.	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: CHEMBL3642928

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 1966155