TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.447 | Formula: C21H27FN2O6
H donors: 4 H acceptors: 4 LogP: 0.41 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H]1[C@@H](NC(=O)/C(=C/c2ccc(c(c2)F)N2CCCC2)/C)[C@@H](O)[C@H]2[C@@H]([C@@H]1O)OCO2
InChi: 1S/C21H27FN2O6/c1-11(8-12-4-5-14(13(22)9-12)24-6-2-3-7-24)21(28)23-15-16(25)18(27)20-19(17(15)26)29-10-30-20/h4-5,8-9,15-20,25-27H,2-3,6-7,10H2,1H3,(H,23,28)/b11-8+/t15-,16+,17-,18-,19+,20-/m1/s1
InChiKey: CDPBDZMZQGQNSB-WELYLUCYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	cathepsin B-like peptidase (C01 family)	0.1422	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0714	0.1257	0.2106
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1096	0.597	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0631	0.0235	0.0235
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1096	0.597	0.5873
Schistosoma mansoni	cathepsin F (C01 family)	0.0714	0.1257	0.1257
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.0714	0.1257	0.1047
Loa Loa (eye worm)	fibroinase	0.1096	0.597	0.597
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Echinococcus granulosus	cathepsin l1	0.1096	0.597	0.5873
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1096	0.597	1
Echinococcus multilocularis	cysteine protease	0.1096	0.597	0.5873
Loa Loa (eye worm)	ctsf protein	0.1096	0.597	0.597
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0631	0.0235	0.0235
Onchocerca volvulus	Cathepsin F homolog	0.1096	0.597	1
Loa Loa (eye worm)	hypothetical protein	0.0714	0.1257	0.1257
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1422	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0714	0.1257	0.1257
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0631	0.0235	0.0235
Loa Loa (eye worm)	hypothetical protein	0.1096	0.597	0.597
Entamoeba histolytica	cysteine proteinase, putative	0.0714	0.1257	0.1783
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1096	0.597	0.5873
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Echinococcus granulosus	cathepsin b	0.1422	1	1
Giardia lamblia	Cathepsin B precursor	0.0612	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0631	0.0235	0.0235
Trypanosoma cruzi	cysteine protease, putative	0.0631	0.0235	0.0235
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1422	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1096	0.597	0.597
Plasmodium vivax	vivapain-2	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0631	0.0235	0.0235
Echinococcus granulosus	cathepsin b	0.1422	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Echinococcus multilocularis	cathepsin b	0.1422	1	1
Onchocerca volvulus		0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Echinococcus granulosus	cathepsin l1	0.0714	0.1257	0.1047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1096	0.597	0.5873
Onchocerca volvulus	Cathepsin L homolog	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.0714	0.1257	0.1047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Entamoeba histolytica	cysteine protease, putative	0.1096	0.597	1
Loa Loa (eye worm)	cysteine protease	0.1096	0.597	0.597
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Onchocerca volvulus		0.1096	0.597	1
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Echinococcus multilocularis	cysteine protease	0.1096	0.597	0.5873
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Giardia lamblia	Cathepsin B precursor	0.0612	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.1096	0.597	0.597
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1096	0.597	0.597
Trypanosoma cruzi	cysteine peptidase, putative	0.1096	0.597	0.597
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1096	0.597	0.5873
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1096	0.597	0.5873
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0631	0.0235	0.0393
Trypanosoma cruzi	cruzipain precursor, putative	0.1096	0.597	0.597
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1096	0.597	0.597
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Loa Loa (eye worm)	hypothetical protein	0.1422	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1422	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Loa Loa (eye worm)	hypothetical protein	0.0714	0.1257	0.1257
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Entamoeba histolytica	cysteine proteinase, putative	0.1096	0.597	1
Brugia malayi	Papain family cysteine protease containing protein	0.1096	0.597	0.5873
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0631	0.0235	0.0235
Echinococcus multilocularis	cathepsin L cysteine protease	0.1096	0.597	0.5873
Onchocerca volvulus		0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0714	0.1257	0.2106
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0631	0.0235	0.0393
Leishmania major	cathepsin L-like protease	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Brugia malayi	Cathepsin L-like precursor	0.1096	0.597	0.5873
Onchocerca volvulus		0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0631	0.0235	0.0393
Onchocerca volvulus	Cathepsin L homolog	0.1096	0.597	1
Plasmodium vivax	vivapain-2	0.1096	0.597	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0714	0.1257	0.1047
Onchocerca volvulus		0.1096	0.597	1
Toxoplasma gondii	cathepsin CPL	0.1096	0.597	1
Brugia malayi	cathepsin L-like precursor	0.0714	0.1257	0.1047
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Echinococcus multilocularis	cathepsin b	0.1422	1	1
Onchocerca volvulus		0.1096	0.597	1
Leishmania major	cysteine peptidase A (CPA)	0.1096	0.597	1
Loa Loa (eye worm)	hypothetical protein	0.0714	0.1257	0.1257
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0631	0.0235	0.0393
Trypanosoma cruzi	cysteine peptidase, putative	0.1096	0.597	0.597
Entamoeba histolytica	cysteine proteinase, putative	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Giardia lamblia	Cathepsin B precursor	0.0612	0	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.1096	0.597	0.597
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1422	1	1
Onchocerca volvulus		0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1096	0.597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1096	0.597	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0631	0.0235	0.0235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1096	0.597	0.597
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1096	0.597	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 6.25 ug ml-1	In vitro antibacterial activity against Serpulina (Treponema) hyodysenteriae	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

No external resources registered for this compound

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 55046