TDR Targets

Basic information

Technical information

TDR Targets ID: 1393514
Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2,4-dim ethoxybenzoate
MW: 385.23 | Formula: C15H13BrO5S
H donors: 0 H acceptors: 2 LogP: 4.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1C(=O)OCC(=O)c1ccc(s1)Br
InChi: 1S/C15H13BrO5S/c1-19-9-3-4-10(12(7-9)20-2)15(18)21-8-11(17)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3
InChiKey: ZVKFJXYWVMBYRC-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-(5-bromo-2-thienyl)-2-oxo-ethyl] 2,4-dimethoxybenzoate
2,4-dimethoxybenzoic acid [2-(5-bromo-2-thienyl)-2-oxoethyl] ester
2,4-dimethoxybenzoic acid [2-(5-bromo-2-thienyl)-2-keto-ethyl] ester
[2-(5-bromothiophen-2-yl)-2-oxo-ethyl] 2,4-dimethoxybenzoate
ZINC03529762

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 granulosus	cytochrome P450 2K1	0.0019	0.0521	0.0521
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.008	1	1
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	0.195	0.195
Echinococcus multilocularis	cysteine protease	0.0023	0.1168	0.0683
Brugia malayi	Cytochrome P450 family protein	0.0019	0.0521	0.0521
Onchocerca volvulus		0.0023	0.1168	0.1168
Echinococcus granulosus	cathepsin l1	0.0023	0.1168	0.1168
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.1168	0.1168
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Onchocerca volvulus		0.0023	0.1168	0.1168
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.008	1	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0019	0.0521	0.0521
Echinococcus granulosus	eukaryotic initiation factor 4A	0.008	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Loa Loa (eye worm)	cytochrome P450 family protein	0.0028	0.195	0.195
Mycobacterium leprae	Conserved hypothetical protein	0.0019	0.0521	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.1168	0.1168
Trypanosoma cruzi	cytochrome P450, putative	0.0028	0.195	0.195
Loa Loa (eye worm)	fibroinase	0.0023	0.1168	0.1168
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.1168	0.1168
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.008	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.1168	0.1168
Onchocerca volvulus		0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.1168	0.1168
Leishmania major	cysteine peptidase A (CPA)	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Toxoplasma gondii	cathepsin CPL	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0019	0.0521	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.1168	0.1168
Loa Loa (eye worm)	CYP4Cod1	0.0028	0.195	0.195
Entamoeba histolytica	cysteine protease, putative	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.008	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.008	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Loa Loa (eye worm)	hypothetical protein	0.008	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Onchocerca volvulus		0.0023	0.1168	0.1168
Leishmania major	cytochrome p450-like protein	0.0028	0.195	0.1508
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.1168	0.1168
Onchocerca volvulus		0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Onchocerca volvulus		0.0023	0.1168	0.1168
Plasmodium falciparum	eukaryotic initiation factor 4A	0.008	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.008	1	1
Echinococcus multilocularis	cysteine protease	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Loa Loa (eye worm)	cysteine protease	0.0023	0.1168	0.1168
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.008	1	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.008	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.1168	0.1168
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.1168	0.1168
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.008	1	1
Brugia malayi	cytochrome P450	0.0019	0.0521	0.0521
Mycobacterium leprae	putative cytochrome p450	0.0019	0.0521	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.008	1	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.1168	0.0683
Loa Loa (eye worm)	ctsf protein	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.1168	0.1168
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.1168	0.1168
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.1168	0.0683
Schistosoma mansoni	hypothetical protein	0.0019	0.0521	0.0521
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Onchocerca volvulus		0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0028	0.195	1
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Brugia malayi	Cytochrome P450 family protein	0.0028	0.195	0.195
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Leishmania major	cathepsin L-like protease	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.1168	0.0683
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.008	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.1168	0.1168
Leishmania major	eukaryotic initiation factor 4a, putative	0.008	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0028	0.195	0.1508
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.1168	0.1168
Loa Loa (eye worm)	cytochrome P450 family protein	0.0059	0.6745	0.6745
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.1168	0.1168
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1168	0.1168
Brugia malayi	Cytochrome P450 family protein	0.0028	0.195	0.195
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.1168	0.1168
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.008	1	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.008	1	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.008	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.1168	0.0683
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.008	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.1168	0.1168
Schistosoma mansoni	cytochrome P450	0.0019	0.0521	0.0521
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.008	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.1168	0.1168
Brugia malayi	Cytochrome P450 family protein	0.0059	0.6745	0.6745
Brugia malayi	Cathepsin L-like precursor	0.0023	0.1168	0.1168
Loa Loa (eye worm)	cytochrome P450	0.0019	0.0521	0.0521
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.1168	0.1168
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.1168	0.1168
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0019	0.0521	0.0521
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.1168	0.0683
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.008	1	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.008	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0028	0.195	0.195
Plasmodium vivax	RNA helicase-1, putative	0.008	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	5.8584 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	21.3313 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.9185 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1524488

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 1393514