TDR Targets

Basic information

Technical information

TDR Targets ID: 337288
Name: (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-[4-(tri fluoromethyl)phenyl]propanoylamino]prop-2-eno ic acid
MW: 534.322 | Formula: C25H19BrF3NO4
H donors: 2 H acceptors: 3 LogP: 6.25 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N/C(=C\c1ccc(cc1)Oc1ccccc1Br)/C(=O)O)CCc1ccc(cc1)C(F)(F)F
InChi: 1S/C25H19BrF3NO4/c26-20-3-1-2-4-22(20)34-19-12-7-17(8-13-19)15-21(24(32)33)30-23(31)14-9-16-5-10-18(11-6-16)25(27,28)29/h1-8,10-13,15H,9,14H2,(H,30,31)(H,32,33)/b21-15-
InChiKey: SBINUGHRENPENV-QNGOZBTKSA-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

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-oxo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-propenoic acid
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]acrylic acid
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[1-oxo-3-[4-(trifluoromethyl)phenyl]propyl]amino]prop-2-enoic acid
AIDS314297
3-[4-(2-Bromo-phenoxy)-phenyl]-2-[3-(4-trifluoromethyl-phenyl)-propionylamino]-acrylic acid
AIDS-314297

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Hepatitis C virus	Hepatitis C virus NS5B RNA-dependent RNA polymerase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	DNA repair and recombination helicase protein PIF6	Get druggable targets OG5_128192	All targets in OG5_128192
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania braziliensis	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania donovani	PIF1 helicase-like protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Schistosoma japonicum	ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania braziliensis	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	similar to PIF1 DNA helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	DNA helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Entamoeba histolytica	DNA repair and recombination protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania infantum	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma congolense	DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania mexicana	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania mexicana	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei gambiense	DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta	Get druggable targets OG5_128192	All targets in OG5_128192
Giardia lamblia	Rrm3p helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania donovani	PIF1 helicase-like protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei gambiense	DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	Get druggable targets OG5_128192	All targets in OG5_128192
Echinococcus granulosus	ATP dependent DNA helicase PIF1	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania infantum	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192

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-like cysteine peptidase	0.014	0.0685	0.2472
Loa Loa (eye worm)	ctsf protein	0.014	0.0685	0.0477
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0102	0.0218	0.0218
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.0685	0.2472
Onchocerca volvulus		0.014	0.0685	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.014	0.0685	0.0477
Loa Loa (eye worm)	fibroinase	0.014	0.0685	0.0477
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Onchocerca volvulus		0.014	0.0685	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0308	0.277	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Toxoplasma gondii	cathepsin B	0.0308	0.277	1
Onchocerca volvulus		0.014	0.0685	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0308	0.277	0.277
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.0218	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.014	0.0685	1
Onchocerca volvulus		0.014	0.0685	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0308	0.277	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.0685	0.0685
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.089	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.089	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Onchocerca volvulus		0.014	0.0685	1
Loa Loa (eye worm)	cathepsin B	0.0308	0.277	0.2609
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Echinococcus granulosus	cathepsin l cysteine peptidase	0.014	0.0685	0.0685
Echinococcus multilocularis	cathepsin b	0.089	1	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.089	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.014	0.0685	0.0685
Plasmodium falciparum	cysteine proteinase falcipain 3	0.014	0.0685	1
Plasmodium vivax	vivapain-2	0.014	0.0685	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0308	0.277	0.277
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.089	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Loa Loa (eye worm)	hypothetical protein	0.089	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.0685	0.0685
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.0685	0.2472
Echinococcus granulosus	cathepsin l1	0.0102	0.0218	0.0218
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Brugia malayi	Cathepsin L-like precursor	0.0102	0.0218	0.0218
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Loa Loa (eye worm)	cysteine protease	0.014	0.0685	0.0477
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0308	0.277	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trypanosoma cruzi	cruzipain precursor, putative	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Echinococcus granulosus	cathepsin L cysteine proteinase	0.014	0.0685	0.0685
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.0685	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Onchocerca volvulus	Cathepsin L homolog	0.014	0.0685	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0685	0.0477
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.014	0.0685	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.0685	0.0685
Echinococcus multilocularis	cathepsin b	0.089	1	1
Onchocerca volvulus		0.014	0.0685	1
Echinococcus granulosus	cathepsin b	0.089	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0102	0.0218	0.0218
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Echinococcus multilocularis	cysteine protease	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.0685	0.2472
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.089	1	1
Echinococcus multilocularis	cysteine protease	0.014	0.0685	0.0685
Giardia lamblia	Cathepsin B precursor	0.0308	0.277	0.5
Giardia lamblia	Cathepsin B precursor	0.0308	0.277	0.5
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0102	0.0218	0.0218
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.0685	0.0685
Echinococcus granulosus	cathepsin l1	0.014	0.0685	0.0685
Plasmodium vivax	vivapain-2	0.014	0.0685	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Brugia malayi	Cathepsin L-like precursor	0.0102	0.0218	0.0218
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.0685	1
Onchocerca volvulus	Cathepsin F homolog	0.014	0.0685	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.014	0.0685	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.0685	0.2472
Giardia lamblia	Cathepsin B precursor	0.0308	0.277	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.0685	0.0685
Entamoeba histolytica	cysteine protease, putative	0.014	0.0685	1
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.0685	0.0685
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.014	0.0685	0.0477
Brugia malayi	cathepsin L-like precursor	0.0102	0.0218	0.0218
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.0685	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.0218	0.0787
Onchocerca volvulus		0.014	0.0685	1
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.0685	0.0685
Brugia malayi	Cathepsin L-like precursor	0.014	0.0685	0.0685
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.0685	0.2472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.0218	0.0787
Echinococcus granulosus	cathepsin b	0.089	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (binding)	> 100 uM	Cytotoxic concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260
CC50 (binding)	> 100 uM	Cytotoxic concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260
ED50 (binding)	> 100 uM	Effective dose for RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260
ED50 (binding)	> 100 uM	Effective dose for RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260
IC50 (binding)	= 0.37 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260
IC50 (binding)	= 0.37 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus	ChEMBL.	15911260

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: CHEMBL426277
PubChem: 5279462

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 337288