TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.398 | Formula: C21H21F3N2O4
H donors: 1 H acceptors: 1 LogP: 3.7 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)c1occ(n1)CNCc1cccc(c1)C(F)(F)F
InChi: 1S/C21H21F3N2O4/c1-27-17-8-14(9-18(28-2)19(17)29-3)20-26-16(12-30-20)11-25-10-13-5-4-6-15(7-13)21(22,23)24/h4-9,12,25H,10-11H2,1-3H3
InChiKey: STMYYHJHFIRJEM-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

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
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Schistosoma mansoni	cathepsin F (C01 family)	0.0141	0.3198	0.3198
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0094	0.1615	0.1455
Brugia malayi	Papain family cysteine protease containing protein	0.0141	0.3198	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1615	0.5051
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0094	0.1615	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0141	0.3198	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0141	0.3198	0.3198
Entamoeba histolytica	cysteine proteinase, putative	0.0094	0.1615	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0141	0.3198	0.3195
Loa Loa (eye worm)	hypothetical protein	0.0141	0.3198	1
Echinococcus granulosus	cysteine protease	0.0073	0.0877	0.0877
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0141	0.3198	1
Brugia malayi	Cathepsin L-like precursor	0.0094	0.1615	0.5051
Onchocerca volvulus	Cathepsin L homolog	0.0141	0.3198	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0141	0.3198	0.3198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	mitochondrial DNA polymerase beta	0.0323	0.9388	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0073	0.0877	0.0643
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0094	0.1615	0.3182
Echinococcus multilocularis	cathepsin L	0.0073	0.0877	0.0877
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Onchocerca volvulus		0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.3606	0.3407
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0618	0.0618
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Loa Loa (eye worm)	cysteine protease	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0141	0.3198	0.3198
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0153	0.3606	0.3207
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0141	0.3198	1
Mycobacterium tuberculosis	Transcriptional regulatory protein	0.0182	0.4592	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0073	0.0877	0.0643
Mycobacterium tuberculosis	Conserved hypothetical protein	0.017	0.4193	0.8996
Trypanosoma cruzi	cysteine peptidase, putative	0.0141	0.3198	0.3195
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0153	0.3606	0.3643
Echinococcus multilocularis	cathepsin L cysteine protease	0.0141	0.3198	0.3198
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0073	0.0877	0.0877
Schistosoma mansoni	cathepsin F (C01 family)	0.0094	0.1615	0.1615
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1615	0.5051
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Onchocerca volvulus		0.0141	0.3198	1
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0141	0.3198	1
Mycobacterium ulcerans	transcriptional regulatory protein	0.0182	0.4592	1
Echinococcus granulosus	cathepsin L	0.0073	0.0877	0.0877
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0094	0.1615	0.5051
Mycobacterium tuberculosis	Transcriptional regulatory protein (probably AraC-family)	0.0182	0.4592	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	0.9388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Mycobacterium ulcerans	transcriptional regulatory protein	0.0182	0.4592	1
Schistosoma mansoni	hypothetical protein	0.0341	1	1
Brugia malayi	Cathepsin L-like precursor	0.0094	0.1615	0.5051
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0141	0.3198	0.3195
Echinococcus multilocularis	cysteine protease	0.0141	0.3198	0.3198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Echinococcus multilocularis	geminin	0.0341	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0141	0.3198	0.3195
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Entamoeba histolytica	cysteine proteinase, putative	0.0141	0.3198	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0323	0.9388	1
Entamoeba histolytica	cysteine protease, putative	0.0141	0.3198	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Echinococcus granulosus	cathepsin l1	0.0141	0.3198	0.3198
Onchocerca volvulus		0.0141	0.3198	1
Plasmodium vivax	vivapain-2	0.0141	0.3198	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0618	0.0618
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Mycobacterium ulcerans	AraC/XylS family transcriptional regulator	0.0182	0.4592	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Echinococcus multilocularis	cysteine protease	0.0141	0.3198	0.3198
Plasmodium vivax	vivapain-2	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Echinococcus granulosus	cathepsin l1	0.0094	0.1615	0.1615
Mycobacterium tuberculosis	Virulence-regulating transcriptional regulator VirS (AraC/XylS family)	0.0182	0.4592	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0141	0.3198	0.3198
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0141	0.3198	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0073	0.0877	0.0877
Mycobacterium ulcerans	Ada regulatory protein AlkA	0.0182	0.4592	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1615	0.5051
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0618	0.0618
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	cysteine peptidase A (CPA)	0.0141	0.3198	0.2942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Onchocerca volvulus		0.0141	0.3198	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Brugia malayi	cathepsin L-like precursor	0.0094	0.1615	0.5051
Mycobacterium tuberculosis	Probable transcriptional regulatory protein	0.0182	0.4592	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0073	0.0877	0.0877
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Onchocerca volvulus	Cathepsin F homolog	0.0141	0.3198	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0877	0.0643
Brugia malayi	Papain family cysteine protease containing protein	0.0073	0.0877	0.2742
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0141	0.3198	1
Leishmania major	cathepsin L-like protease	0.0141	0.3198	0.2942
Onchocerca volvulus	Cathepsin L homolog	0.0141	0.3198	1
Loa Loa (eye worm)	ctsf protein	0.0141	0.3198	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0141	0.3198	0.3198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0323	0.9388	1
Mycobacterium ulcerans	hypothetical protein	0.017	0.4193	0.8996
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Onchocerca volvulus		0.0141	0.3198	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0618	0.0618
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Onchocerca volvulus		0.0141	0.3198	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0073	0.0877	0.0643
Mycobacterium tuberculosis	Transcriptional regulatory protein (probably AraC/XylS-family)	0.0182	0.4592	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0141	0.3198	1
Toxoplasma gondii	cathepsin CPL	0.0141	0.3198	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0618	0.1447
Onchocerca volvulus		0.0141	0.3198	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0141	0.3198	0.3198
Trypanosoma cruzi	cysteine protease, putative	0.0073	0.0877	0.0643
Echinococcus granulosus	cathepsin L cysteine protease	0.0073	0.0877	0.0877
Loa Loa (eye worm)	fibroinase	0.0141	0.3198	1
Brugia malayi	Cathepsin L-like precursor	0.0141	0.3198	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0141	0.3198	0.2727
Brugia malayi	Papain family cysteine protease containing protein	0.0073	0.0877	0.2742
Trypanosoma cruzi	cysteine peptidase, putative	0.0141	0.3198	0.3195
Entamoeba histolytica	cysteine proteinase, putative	0.0141	0.3198	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 20 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	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: CHEMBL1857959

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 1056658