TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.298 | Formula: C16H16F3NO3
H donors: 0 H acceptors: 1 LogP: 3.35 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCCC1)/C=C/c1cc2OCOc2c(c1)C(F)(F)F
InChi: 1S/C16H16F3NO3/c17-16(18,19)12-8-11(9-13-15(12)23-10-22-13)4-5-14(21)20-6-2-1-3-7-20/h4-5,8-9H,1-3,6-7,10H2/b5-4+
InChiKey: GPJARDULCQXPCX-SNAWJCMRSA-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
Echinococcus multilocularis	cathepsin L cysteine protease	0.0458	0.1158	0.102
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Schistosoma mansoni	cathepsin F (C01 family)	0.0458	0.1158	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma cruzi	cysteine peptidase, putative	0.0266	0.0154	0.0154
Loa Loa (eye worm)	cathepsin B	0.0758	0.2727	0.2365
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0429	0.1004	0.1004
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Onchocerca volvulus	Cathepsin F homolog	0.0458	0.1158	1
Entamoeba histolytica	cysteine proteinase, putative	0.0327	0.0474	0.3182
Loa Loa (eye worm)	fibroinase	0.0458	0.1158	0.0719
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Onchocerca volvulus	Cathepsin L homolog	0.0458	0.1158	1
Toxoplasma gondii	cathepsin B	0.0758	0.2727	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Onchocerca volvulus		0.0458	0.1158	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0458	0.1158	0.102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.215	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0458	0.1158	0.0719
Schistosoma mansoni	cathepsin F (C01 family)	0.0327	0.0474	0.0324
Leishmania major	cathepsin L-like protease	0.056	0.1688	0.338
Plasmodium vivax	vivapain-2	0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Echinococcus multilocularis	cysteine protease	0.0458	0.1158	0.102
Brugia malayi	Papain family cysteine protease containing protein	0.0458	0.1158	0.102
Echinococcus granulosus	cathepsin b	0.215	1	1
Onchocerca volvulus		0.0458	0.1158	1
Echinococcus granulosus	cathepsin b	0.215	1	1
Loa Loa (eye worm)	hypothetical protein	0.215	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.056	0.1688	0.1688
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0758	0.2727	1
Trypanosoma cruzi	cysteine protease, putative	0.0266	0.0154	0.0154
Trypanosoma cruzi	cruzipain precursor, putative	0.056	0.1688	0.1688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Onchocerca volvulus	Cathepsin L homolog	0.0458	0.1158	1
Brugia malayi	cathepsin L-like precursor	0.0327	0.0474	0.0324
Onchocerca volvulus		0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Entamoeba histolytica	cysteine protease, putative	0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0758	0.2727	1
Echinococcus multilocularis	cathepsin b	0.215	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0458	0.1158	0.102
Echinococcus multilocularis	cathepsin b	0.215	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.215	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.215	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.215	1	1
Onchocerca volvulus		0.0458	0.1158	1
Trypanosoma cruzi	cysteine peptidase, putative	0.056	0.1688	0.1688
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0758	0.2727	1
Echinococcus granulosus	cathepsin l1	0.0458	0.1158	0.102
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0327	0.0474	0.1242
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0758	0.2727	0.2727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0458	0.1158	0.3903
Echinococcus granulosus	cathepsin l1	0.0327	0.0474	0.0324
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0758	0.2727	0.2613
Trypanosoma cruzi	cysteine proteinase, putative	0.0266	0.0154	0.0154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Onchocerca volvulus		0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Brugia malayi	Cathepsin L-like precursor	0.0327	0.0474	0.0324
Onchocerca volvulus		0.0458	0.1158	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Echinococcus multilocularis	cathepsin L cysteine protease	0.0458	0.1158	0.102
Entamoeba histolytica	cysteine proteinase, putative	0.0458	0.1158	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Brugia malayi	Cathepsin L-like precursor	0.0458	0.1158	0.102
Giardia lamblia	Cathepsin B precursor	0.0758	0.2727	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Loa Loa (eye worm)	hypothetical protein	0.0458	0.1158	0.0719
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0458	0.1158	0.102
Leishmania major	cathepsin L-like protease	0.056	0.1688	0.338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.215	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0458	0.1158	1
Giardia lamblia	Cathepsin B precursor	0.0758	0.2727	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0458	0.1158	1
Trypanosoma cruzi	cysteine peptidase, putative	0.056	0.1688	0.1688
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Plasmodium vivax	vivapain-2	0.0458	0.1158	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0266	0.0154	0.0154
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Leishmania major	cathepsin L-like protease	0.056	0.1688	0.338
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Loa Loa (eye worm)	cysteine protease	0.0458	0.1158	0.0719
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.056	0.1688	0.5964
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0266	0.0154	0.0154
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0458	0.1158	0.3903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Giardia lamblia	Cathepsin B precursor	0.0758	0.2727	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0327	0.0474	0.1242
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0458	0.1158	0.102
Schistosoma mansoni	cathepsin F (C01 family)	0.0458	0.1158	0.102
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0327	0.0474	0.0324
Trypanosoma cruzi	cysteine peptidase, putative	0.0458	0.1158	0.1158
Brugia malayi	Cathepsin L-like precursor	0.0327	0.0474	0.0324
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Echinococcus multilocularis	cysteine protease	0.0458	0.1158	0.102
Onchocerca volvulus		0.0458	0.1158	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0458	0.1158	0.0719
Loa Loa (eye worm)	ctsf protein	0.0458	0.1158	0.0719
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0458	0.1158	0.3903
Entamoeba histolytica	cysteine proteinase, putative	0.0458	0.1158	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 31.5 %	Antidepressant activity in C57BL/6 mouse assessed as decrease in immobility duration at 10 mg/kg, ig by tail suspension test	ChEMBL.	25442321

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: CHEMBL3338654

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 933524