TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.362 | Formula: C19H19FN2O6
H donors: 2 H acceptors: 3 LogP: 1.42 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: FCCOc1cccc(c1)c1cc2c(o1)nc(=O)n(c2)[C@H]1C[C@@H]([C@H](O1)CO)O
InChi: 1S/C19H19FN2O6/c20-4-5-26-13-3-1-2-11(6-13)15-7-12-9-22(19(25)21-18(12)28-15)17-8-14(24)16(10-23)27-17/h1-3,6-7,9,14,16-17,23-24H,4-5,8,10H2/t14-,16+,17+/m0/s1
InChiKey: KQLFOIAXOLHCMZ-USXIJHARSA-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
Loa Loa (eye worm)	prolyl oligopeptidase	0.0285	0.0274	0.0274
Trypanosoma cruzi	cruzipain precursor, putative	0.033	0.0487	0.0881
Trypanosoma brucei	prolyl endopeptidase	0.0649	0.1966	0.3224
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Loa Loa (eye worm)	hypothetical protein	0.0784	0.2593	0.2593
Onchocerca volvulus		0.033	0.0487	0.0487
Echinococcus granulosus	cathepsin b	0.0503	0.1289	0.1289
Trypanosoma brucei	oligopeptidase b	0.0404	0.0827	0.1054
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.1415	0.5522	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.033	0.0487	0.0219
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Brugia malayi	Papain family cysteine protease containing protein	0.033	0.0487	0.0487
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0503	0.1289	0.1289
Entamoeba histolytica	cysteine proteinase, putative	0.033	0.0487	1
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0404	0.0827	0.5
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.1415	0.5522	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.033	0.0487	0.0487
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Loa Loa (eye worm)	cysteine protease	0.033	0.0487	0.0487
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.033	0.0487	0.0487
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0649	0.1966	0.2937
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487
Plasmodium falciparum	cysteine proteinase falcipain 3	0.033	0.0487	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0404	0.0827	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0503	0.1289	0.1289
Onchocerca volvulus		0.033	0.0487	0.0487
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0503	0.1289	0.1289
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Onchocerca volvulus		0.033	0.0487	0.0487
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.1175	0.4408	0.4408
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.2379	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	conserved hypothetical protein	0.0285	0.0274	0.5627
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.033	0.0487	1
Leishmania major	oligopeptidase b	0.0404	0.0827	0.0676
Trypanosoma cruzi	hypothetical protein, conserved	0.0285	0.0274	0.0496
Brugia malayi	prolyl oligopeptidase family protein	0.0285	0.0274	0.0274
Brugia malayi	prolyl oligopeptidase family protein	0.1415	0.5522	0.5522
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0649	0.1966	0.1966
Loa Loa (eye worm)	hypothetical protein	0.0631	0.1881	0.1881
Loa Loa (eye worm)	fibroinase	0.033	0.0487	0.0487
Echinococcus granulosus	cathepsin l1	0.033	0.0487	0.0487
Onchocerca volvulus		0.033	0.0487	0.0487
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0503	0.1289	0.1289
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0285	0.0274	0.5627
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.2379	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0503	0.1289	0.1289
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Loa Loa (eye worm)	hypothetical protein	0.0285	0.0274	0.0274
Schistosoma mansoni	cathepsin F (C01 family)	0.033	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0649	0.1966	0.1966
Echinococcus granulosus	acylamino acid releasing enzyme	0.0285	0.0274	0.0274
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0285	0.0274	0.5627
Brugia malayi	hypothetical protein	0.0784	0.2593	0.2593
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0649	0.1966	0.1966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Onchocerca volvulus		0.033	0.0487	0.0487
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Onchocerca volvulus	Cathepsin F homolog	0.033	0.0487	0.0487
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.033	0.0487	0.0219
Brugia malayi	prolyl oligopeptidase family protein	0.0285	0.0274	0.0274
Echinococcus granulosus	cathepsin l cysteine peptidase	0.033	0.0487	0.0487
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0285	0.0274	0.5627
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Echinococcus granulosus	cathepsin b	0.0503	0.1289	0.1289
Echinococcus multilocularis	cysteine protease	0.033	0.0487	0.0219
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0404	0.0827	1
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.1069	0.3915	1
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.1415	0.5522	0.5395
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.2379	1	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0404	0.0827	0.1498
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0285	0.0274	0.0274
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0503	0.1289	0.2335
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.2379	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.033	0.0487	1
Trypanosoma cruzi	oligopeptidase b	0.0404	0.0827	0.1498
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.1415	0.5522	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Onchocerca volvulus		0.033	0.0487	0.0487
Trypanosoma cruzi	cysteine peptidase, putative	0.033	0.0487	0.0881
Echinococcus multilocularis	cysteine protease	0.033	0.0487	0.0219
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0285	0.0274	0.5627
Trypanosoma cruzi	prolyl endopeptidase	0.0649	0.1966	0.356
Loa Loa (eye worm)	prolyl oligopeptidase	0.2379	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.033	0.0487	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0285	0.0274	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0285	0.0274	0.5627
Schistosoma mansoni	cathepsin F (C01 family)	0.033	0.0487	0.0487
Toxoplasma gondii	cathepsin CPL	0.033	0.0487	0.0585
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0285	0.0274	0.5627
Entamoeba histolytica	cysteine proteinase, putative	0.033	0.0487	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Mycobacterium tuberculosis	Probable peptidase	0.0404	0.0827	1
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0285	0.0274	0.0274
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0404	0.0827	0.0676
Echinococcus granulosus	cathepsin L cysteine proteinase	0.033	0.0487	0.0487
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.1175	0.4408	0.4251
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0285	0.0274	0.5
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0404	0.0827	0.1498
Onchocerca volvulus	Cathepsin L homolog	0.033	0.0487	0.0487
Onchocerca volvulus		0.033	0.0487	0.0487
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487
Brugia malayi	prolyl oligopeptidase family protein	0.0649	0.1966	0.1966
Toxoplasma gondii	prolyl endopeptidase	0.0649	0.1966	0.4646
Echinococcus multilocularis	cathepsin b	0.0503	0.1289	0.1044
Trypanosoma cruzi	cysteine peptidase, putative	0.033	0.0487	0.0881
Loa Loa (eye worm)	ctsf protein	0.033	0.0487	0.0487
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0404	0.0827	0.1054
Echinococcus multilocularis	cathepsin b	0.0503	0.1289	0.1044
Onchocerca volvulus	Cathepsin L homolog	0.033	0.0487	0.0487
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0649	0.1966	0.1966
Trypanosoma cruzi	cysteine peptidase, putative	0.033	0.0487	0.0881
Echinococcus granulosus	Dipeptidyl peptidase 9	0.1415	0.5522	0.5522
Entamoeba histolytica	hypothetical protein, conserved	0.0285	0.0274	0.5627
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.033	0.0487	1
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0404	0.0827	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0503	0.1289	0.1289
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.1415	0.5522	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0285	0.0274	0.0496
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Echinococcus multilocularis	prolyl endopeptidase	0.0649	0.1966	0.1739
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.1415	0.5522	0.5522
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.033	0.0487	0.0219
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Entamoeba histolytica	cysteine protease, putative	0.033	0.0487	1
Trypanosoma cruzi	oligopeptidase b	0.0404	0.0827	0.1498
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.1175	0.4408	0.4408
Echinococcus granulosus	prolyl endopeptidase	0.0649	0.1966	0.1966
Trypanosoma cruzi	cysteine peptidase, putative	0.033	0.0487	0.0881
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.1415	0.5522	1
Plasmodium vivax	vivapain-2	0.033	0.0487	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.033	0.0487	0.0406
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.033	0.0487	0.0219
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0285	0.0274	0.5627
Plasmodium vivax	vivapain-2	0.033	0.0487	1
Loa Loa (eye worm)	hypothetical protein	0.033	0.0487	0.0487
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.033	0.0487	1
Brugia malayi	Cathepsin L-like precursor	0.033	0.0487	0.0487

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	0	Cytotoxicity against OST cells expressing VZV TK	ChEMBL.	17298046
Activity (ADMET)	0	Cytotoxicity against OST cells expressing HSV1 TK	ChEMBL.	17298046
IC50 (binding)	= 53 uM	Inhibition of recombinant VZV TK assessed as [CH3-H3]dThd phosphorylation	ChEMBL.	17298046
IC50 (binding)	> 500 uM	Inhibition of recombinant HSV-1 TK assessed as [CH3-H3]dThd phosphorylation	ChEMBL.	17298046
IC50 (binding)	> 500 uM	Inhibition of recombinant cytosolic TK-1 assessed as [CH3-H3]dThd phosphorylation	ChEMBL.	17298046
IC50 (binding)	> 500 uM	Inhibition of recombinant HSV-1 TK assessed as [CH3-H3]dThd phosphorylation	ChEMBL.	17298046
IC50 (binding)	> 500 uM	Inhibition of recombinant cytosolic TK-1 assessed as [CH3-H3]dThd phosphorylation	ChEMBL.	17298046

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: CHEMBL219733

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 413755