TDR Targets

Basic information

Technical information

TDR Targets ID: 56883
Name: 2-[2-(4-fluorophenyl)-5-nitroimidazol-1-yl]et hyl 3,4,5-triacetyloxybenzoate
MW: 529.428 | Formula: C24H20FN3O10
H donors: 0 H acceptors: 7 LogP: 2.68 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)Oc1cc(cc(c1OC(=O)C)OC(=O)C)C(=O)OCCn1c(cnc1c1ccc(cc1)F)[N+](=O)[O-]
InChi: 1S/C24H20FN3O10/c1-13(29)36-19-10-17(11-20(37-14(2)30)22(19)38-15(3)31)24(32)35-9-8-27-21(28(33)34)12-26-23(27)16-4-6-18(25)7-5-16/h4-7,10-12H,8-9H2,1-3H3
InChiKey: AIWLDVZNQACZRG-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

2-[2-(4-fluorophenyl)-5-nitro-imidazol-1-yl]ethyl 3,4,5-triacetoxybenzoate
3,4,5-triacetoxybenzoic acid 2-[2-(4-fluorophenyl)-5-nitro-1-imidazolyl]ethyl ester
2-[2-(4-fluorophenyl)-5-nitro-imidazol-1-yl]ethyl 3,4,5-triacetyloxybenzoate
3,4,5-triacetoxybenzoic acid 2-[2-(4-fluorophenyl)-5-nitro-imidazol-1-yl]ethyl ester
104575-35-1
2-(2-(4-Fluorophenyl)-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-tris(acetyloxy)benzoate
Benzoic acid, 3,4,5-tris(acetyloxy)-, 2-(2-(4-fluorophenyl)-5-nitro-1H-imidazol-1-yl)ethyl ester

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	transient receptor potential channel 4	0.01	0.6128	0.6128
Trypanosoma cruzi	cysteine proteinase, putative	0.0038	0.1292	0.1292
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.006	0.2989	0.2126
Plasmodium vivax	vivapain-2	0.006	0.2989	1
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.1253	0.0827
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Onchocerca volvulus		0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Plasmodium vivax	vivapain-2	0.006	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.3203	0.3203
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0037	0.1189	0.0103
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.2989	0.2989
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.2786	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0057	0.2786	0.8926
Entamoeba histolytica	cysteine proteinase, putative	0.006	0.2989	1
Echinococcus multilocularis	cysteine protease	0.006	0.2989	0.2126
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0038	0.1253	0.1253
Plasmodium vivax	vivapain-1	0.0038	0.1292	0.4322
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Echinococcus multilocularis	cysteine protease	0.006	0.2989	0.2126
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Onchocerca volvulus	Cathepsin L homolog	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.1292	0.1031
Toxoplasma gondii	cathepsin CPL	0.006	0.2989	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0038	0.1292	0.1031
Echinococcus granulosus	transient receptor potential gamma protein	0.01	0.6128	0.5651
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.1292	0.1292
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Giardia lamblia	Cathepsin B precursor	0.0057	0.2786	0.5
Echinococcus granulosus	short transient receptor potential channel 6	0.0066	0.3466	0.2661
Onchocerca volvulus		0.006	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1189	0.1189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Echinococcus granulosus	cathepsin b	0.0149	1	1
Echinococcus granulosus	TRP transient receptor potential channel	0.0037	0.1189	0.0103
Schistosoma mansoni	transcription factor btf3	0.0036	0.1097	0.1097
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.1097	0.1097
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.1253	0.1253
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.006	0.2989	0.2989
Loa Loa (eye worm)	cysteine protease	0.006	0.2989	0.2989
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0149	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.006	0.2989	0.2126
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.1292	0.1031
Echinococcus multilocularis	cathepsin L cysteine protease	0.006	0.2989	0.2126
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0038	0.1253	0.1253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Loa Loa (eye worm)	cathepsin B	0.0057	0.2786	0.2786
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Echinococcus multilocularis	transient receptor potential ion channel A	0.0096	0.5866	0.5357
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.1292	0.1031
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.1097	0.1097
Brugia malayi	Cathepsin L-like precursor	0.0038	0.1253	0.1253
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0038	0.1292	0.1292
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Onchocerca volvulus		0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Schistosoma mansoni	transient receptor potential channel	0.0066	0.3466	0.3466
Schistosoma mansoni	cathepsin F (C01 family)	0.006	0.2989	0.2989
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989
Brugia malayi	Transient-receptor-potential like protein	0.0037	0.1189	0.1189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.006	0.2989	1
Toxoplasma gondii	cathepsin B	0.0057	0.2786	0.8926
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.1253	0.0827
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.1292	0.1031
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.2989	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1253	0.1253
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.006	0.2989	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.006	0.2989	1
Echinococcus granulosus	cysteine protease	0.0038	0.1292	0.0219
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.1292	0.1031
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Plasmodium vivax	unspecified product	0.0038	0.1292	0.4322
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Loa Loa (eye worm)	ctsf protein	0.006	0.2989	0.2989
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Brugia malayi	cathepsin L-like precursor	0.0038	0.1253	0.1253
Trypanosoma cruzi	cruzipain precursor, putative	0.006	0.2989	0.2989
Trypanosoma cruzi	cysteine proteinase, putative	0.0038	0.1292	0.1292
Entamoeba histolytica	cysteine proteinase 2	0.0038	0.1292	0.1031
Echinococcus granulosus	cathepsin L	0.0038	0.1292	0.0219
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.006	0.2989	0.2126
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0057	0.2786	0.2786
Onchocerca volvulus	Cathepsin F homolog	0.006	0.2989	1
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Echinococcus multilocularis	transient receptor potential gamma protein	0.01	0.6128	0.5651
Brugia malayi	Papain family cysteine protease containing protein	0.0038	0.1292	0.1292
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Plasmodium vivax	basic transcription factor 3b, putative	0.0036	0.1097	0.3669
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Echinococcus granulosus	transient receptor potential ion channel A	0.0096	0.5866	0.5357
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0149	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.006	0.2989	0.2126
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.1292	0.1292
Giardia lamblia	Cathepsin B precursor	0.0057	0.2786	0.5
Brugia malayi	beta-NAC-like protein	0.0036	0.1097	0.1097
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.006	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Onchocerca volvulus		0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Echinococcus granulosus	cathepsin l1	0.0038	0.1253	0.0176
Echinococcus granulosus	short transient receptor potential channel 6	0.0066	0.3466	0.2661
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.1253	0.0827
Onchocerca volvulus	Cathepsin L homolog	0.006	0.2989	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.006	0.2989	0.2989
Echinococcus multilocularis	cathepsin L	0.0038	0.1292	0.0219
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Plasmodium vivax	vivapain-3	0.0038	0.1292	0.4322
Entamoeba histolytica	cysteine proteinase 1, putative	0.0038	0.1292	0.1031
Brugia malayi	Papain family cysteine protease containing protein	0.006	0.2989	0.2989
Plasmodium falciparum	cysteine proteinase falcipain 3	0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.1292	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1253	0.1253
Echinococcus multilocularis	short transient receptor potential channel 6	0.0066	0.3466	0.2661
Brugia malayi	Papain family cysteine protease containing protein	0.0038	0.1292	0.1292
Schistosoma mansoni	transient receptor potential channel	0.0066	0.3466	0.3466
Leishmania major	cysteine peptidase A (CPA)	0.006	0.2989	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0038	0.1292	0.1292
Schistosoma mansoni	cathepsin F (C01 family)	0.006	0.2989	0.2989
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.2989	0.2989
Loa Loa (eye worm)	fibroinase	0.006	0.2989	0.2989
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0149	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.006	0.2989	0.2126
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.2989	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.2989	1
Schistosoma mansoni	transient receptor potential channel	0.01	0.6128	0.6128
Trypanosoma cruzi	transcription factor btf3, putative	0.0036	0.1097	0.1097
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Echinococcus granulosus	cathepsin l1	0.006	0.2989	0.2126
Onchocerca volvulus		0.006	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.0038	0.1253	0.1253
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.1292	0.1031
Echinococcus multilocularis	short transient receptor potential channel 6	0.0066	0.3466	0.2661
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.006	0.2989	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.1292	0.1031
Onchocerca volvulus		0.006	0.2989	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.1292	0.1292
Leishmania major	cathepsin L-like protease	0.006	0.2989	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2989	0.2989
Echinococcus granulosus	cathepsin L cysteine protease	0.0038	0.1292	0.0219
Trypanosoma cruzi	cysteine protease, putative	0.0038	0.1292	0.1292
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0927	0.0927
Loa Loa (eye worm)	hypothetical protein	0.01	0.6128	0.6128
Loa Loa (eye worm)	hypothetical protein	0.0149	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.006	0.2989	1
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.2989	0.2989
Onchocerca volvulus		0.006	0.2989	1
Echinococcus granulosus	cathepsin b	0.0149	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0057	0.2786	0.8926
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1253	0.1253
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0057	0.2786	0.2786
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.1292	0.1031
Echinococcus multilocularis	cathepsin b	0.0149	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0057	0.2786	0.8926
Brugia malayi	Cathepsin L-like precursor	0.006	0.2989	0.2989

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 3.9 ug ml-1	In vitro anti-trichomonal activity against Trichomonas foetus-Ortho strain-2.	ChEMBL.	3543363
Mutagenicity (functional)	= 17 %	The Mutagenicity against Trichomonas foetus relative to Ronidazole.	ChEMBL.	3543363
Safety index (functional)	= 0.6	Safety index.	ChEMBL.	3543363

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: CHEMBL41586
PubChem: 149337

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 56883