TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 499.566 | Formula: C25H36F3N3O4
H donors: 2 H acceptors: 2 LogP: 4.96 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)CNc1ccc(cc1)OC(F)(F)F
InChi: 1S/C25H36F3N3O4/c1-18(17-29-21-7-9-22(10-8-21)35-25(26,27)28)30-24(33)20(15-19-5-3-2-4-6-19)16-23(32)31-11-13-34-14-12-31/h7-10,18-20,29H,2-6,11-17H2,1H3,(H,30,33)
InChiKey: LMIDTIHLIAUTKA-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, cathepsin L or K-like cysteine peptidase	0.0081	0.5388	1
Onchocerca volvulus	Cathepsin F homolog	0.0081	0.5388	0.5388
Onchocerca volvulus		0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0042	0.0377	0.0377
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0081	0.5388	1
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1972	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.5388	0.5388
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1972	0.1972
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.5388	0.5388
Echinococcus granulosus	cathepsin L cysteine protease	0.0042	0.0377	0.07
Onchocerca volvulus		0.0081	0.5388	0.5388
Onchocerca volvulus		0.0081	0.5388	0.5388
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0081	0.5388	1
Plasmodium vivax	vivapain-2	0.0081	0.5388	1
Echinococcus granulosus	cathepsin l1	0.0054	0.1972	0.3659
Onchocerca volvulus		0.0054	0.1972	0.1972
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Onchocerca volvulus		0.0081	0.5388	0.5388
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.5388	1
Onchocerca volvulus		0.0081	0.5388	0.5388
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.5388	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0042	0.0377	0.0377
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0117	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Onchocerca volvulus		0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Echinococcus multilocularis	cysteine protease	0.0081	0.5388	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.5388	0.5388
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.1972	0.1972
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.5388	0.5388
Loa Loa (eye worm)	cysteine protease	0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Onchocerca volvulus		0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.5388	1
Loa Loa (eye worm)	hypothetical protein	0.0117	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1972	0.1972
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0042	0.0377	0.0377
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Loa Loa (eye worm)	ctsf protein	0.0081	0.5388	0.5388
Echinococcus multilocularis	cathepsin L cysteine protease	0.0081	0.5388	1
Plasmodium vivax	vivapain-2	0.0081	0.5388	1
Echinococcus granulosus	cathepsin L	0.0042	0.0377	0.07
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0081	0.5388	0.5388
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0054	0.1972	0.1972
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0117	1	1
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0081	0.5388	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1972	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Brugia malayi	Papain family cysteine protease containing protein	0.0042	0.0377	0.0377
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0081	0.5388	1
Entamoeba histolytica	cysteine protease, putative	0.0081	0.5388	1
Loa Loa (eye worm)	fibroinase	0.0081	0.5388	0.5388
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Echinococcus granulosus	cathepsin l1	0.0081	0.5388	1
Onchocerca volvulus		0.0117	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.5388	0.5388
Loa Loa (eye worm)	hypothetical protein	0.0117	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1972	0.1972
Leishmania major	cathepsin L-like protease	0.0081	0.5388	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0081	0.5388	0.5388
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.5388	0.5388
Leishmania major	cysteine peptidase A (CPA)	0.0081	0.5388	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0081	0.5388	1
Echinococcus granulosus	cysteine protease	0.0042	0.0377	0.07
Brugia malayi	cathepsin L-like precursor	0.0054	0.1972	0.1972
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.5388	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.8375	0.8375
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.5388	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1972	0.1972
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Echinococcus multilocularis	cysteine protease	0.0081	0.5388	1
Brugia malayi	Papain family cysteine protease containing protein	0.0042	0.0377	0.0377
Trypanosoma cruzi	cruzipain precursor, putative	0.0081	0.5388	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0054	0.1972	0.3182
Onchocerca volvulus		0.0117	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.5388	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0081	0.5388	1
Echinococcus multilocularis	cathepsin L	0.0042	0.0377	0.07
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.5388	1
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.1972	0.3182
Toxoplasma gondii	cathepsin CPL	0.0081	0.5388	0.5
Onchocerca volvulus		0.0117	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1972	0.1972

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 28 nM	Inhibition of cathepsin S	ChEMBL.	19397320
Activity (binding)	= 18900 nM	Inhibition of cathepsin L	ChEMBL.	19397320
Activity (binding)	= 24290 nM	Inhibition of cathepsin K	ChEMBL.	19397320

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: CHEMBL492137

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 992746