TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.214 | Formula: C15H19BrO3
H donors: 0 H acceptors: 1 LogP: 4.18 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1ccc(cc1)/C=C/C(=O)OCCBr
InChi: 1S/C15H19BrO3/c1-2-3-11-18-14-7-4-13(5-8-14)6-9-15(17)19-12-10-16/h4-9H,2-3,10-12H2,1H3/b9-6+
InChiKey: GPQQZZJSPPWTEB-RMKNXTFCSA-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	thymidine kinase, putative	0.1029	0.8632	1
Loa Loa (eye worm)	hypothetical protein	0.0229	0.1822	0.5171
Echinococcus granulosus	geminin	0.0164	0.127	0.6568
Echinococcus multilocularis	thymidine kinase	0.0236	0.1881	1
Brugia malayi	hypothetical protein	0.0429	0.3524	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0395	0.1654
Onchocerca volvulus		0.0047	0.0271	0.0655
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0395	0.1654
Echinococcus granulosus	thymidine kinase	0.0236	0.1881	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0395	0.1122
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0108	0.0792	1
Loa Loa (eye worm)	hypothetical protein	0.0429	0.3524	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0101	0.0286
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0043	0.0541
Brugia malayi	TAR-binding protein	0.0061	0.0395	0.1103
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0044	0.0248	0.2738
Schistosoma mansoni	hypothetical protein	0.0164	0.127	0.6568
Brugia malayi	hypothetical protein	0.0051	0.0311	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0097	0.0275
Brugia malayi	hypothetical protein	0.003	0.0131	0.035
Brugia malayi	hypothetical protein	0.0229	0.1822	0.5161
Brugia malayi	AMP-binding enzyme family protein	0.002	0.0043	0.0101
Brugia malayi	dihydrofolate reductase family protein	0.0044	0.0248	0.0684
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.1822	0.9672
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.002	0.0043	0.0541
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0152	0.1167	0.1309
Entamoeba histolytica	hypothetical protein	0.003	0.0131	0.0102
Brugia malayi	AMP-binding enzyme family protein	0.002	0.0043	0.0101
Trichomonas vaginalis	thymidine kinase, putative	0.1029	0.8632	1
Brugia malayi	thymidylate synthase	0.0108	0.0792	0.2233
Chlamydia trachomatis	dihydrofolate reductase	0.0044	0.0248	1
Onchocerca volvulus		0.0027	0.0101	0.0167
Echinococcus granulosus	dihydrofolate reductase	0.0044	0.0248	0.0827
Brugia malayi	hypothetical protein	0.0024	0.0081	0.0209
Loa Loa (eye worm)	runx1	0.0054	0.0331	0.094
Schistosoma mansoni	thymidine kinase	0.0236	0.1881	1
Leishmania major	thymidine kinase, putative	0.1029	0.8632	1
Schistosoma mansoni	hypothetical protein	0.005	0.03	0.1116
Trypanosoma cruzi	thymidine kinase, putative	0.1029	0.8632	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0081	0.0694
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0395	0.1654
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0395	0.1103
Mycobacterium ulcerans	thymidylate synthase	0.0108	0.0792	1
Schistosoma mansoni	dihydrofolate reductase	0.0044	0.0248	0.0827
Schistosoma mansoni	transcription factor LCR-F1	0.003	0.0131	0.0167
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0081	0.0694
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.1822	0.9672
Entamoeba histolytica	hypothetical protein	0.003	0.0131	0.0102
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0395	0.1122
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0044	0.0248	0.3131
Echinococcus granulosus	thymidine kinase	0.0236	0.1881	1
Schistosoma mansoni	hypothetical protein	0.003	0.0131	0.0167
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0271	0.0749
Entamoeba histolytica	hypothetical protein	0.003	0.0131	0.0102
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.002	0.0043	0.0541
Schistosoma mansoni	lozenge	0.0054	0.0331	0.1294
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.002	0.0043	0.0541
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0152	0.1167	1
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0236	0.1881	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.002	0.0043	0.0541
Echinococcus multilocularis	dihydrofolate reductase	0.0044	0.0248	0.0827
Echinococcus multilocularis	thymidylate synthase	0.0108	0.0792	0.3886
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0081	0.0694
Schistosoma mansoni	hypothetical protein	0.0047	0.0271	0.0954
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0395	0.1654
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0108	0.0792	1
Loa Loa (eye worm)	thymidylate synthase	0.0108	0.0792	0.2249
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.002	0.0043	0.0541
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0044	0.0248	0.3131
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0152	0.1167	1
Onchocerca volvulus		0.0429	0.3524	1
Trichomonas vaginalis	thymidine kinase, putative	0.1029	0.8632	1
Trypanosoma brucei	thymidine kinase	0.1029	0.8632	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0108	0.0792	0.3886
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0051	0.0311	0.0268
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0152	0.1167	0.127
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0101	0.0286
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0101	0.0266
Brugia malayi	AMP-binding enzyme family protein	0.002	0.0043	0.0101
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0043	0.0541
Leishmania major	hypothetical protein, conserved	0.0024	0.0081	0.0044
Brugia malayi	intermediate filament protein	0.0027	0.0101	0.0266
Mycobacterium ulcerans	acyl-CoA synthetase	0.002	0.0043	0.0541
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0395	0.1654
Echinococcus granulosus	thymidylate synthase	0.0108	0.0792	0.3886
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0395	0.1654
Echinococcus multilocularis	transfer RNA-Ile	0.0236	0.1881	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0395	0.1654
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0395	0.1122
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0122
Loa Loa (eye worm)	dihydrofolate reductase	0.0044	0.0248	0.0704
Schistosoma mansoni	hypothetical protein	0.0164	0.127	0.6568
Mycobacterium ulcerans	hypothetical protein	0.002	0.0043	0.0541
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0122
Onchocerca volvulus		0.0108	0.0792	0.2153
Entamoeba histolytica	thymidine kinase, putative	0.1029	0.8632	1
Entamoeba histolytica	hypothetical protein	0.003	0.0131	0.0102
Mycobacterium ulcerans	acyl-CoA synthetase	0.002	0.0043	0.0541
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0152	0.1167	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.003	0.0131	0.0167
Echinococcus multilocularis	thymidine kinase	0.0236	0.1881	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0101	0.0286
Loa Loa (eye worm)	hypothetical protein	0.002	0.0043	0.0122
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0152	0.1167	0.127
Echinococcus multilocularis	Protein lozenge	0.0054	0.0331	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0429	0.3524	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.003	0.0131	0.0167
Brugia malayi	RNA binding protein	0.0061	0.0395	0.1103
Mycobacterium tuberculosis	Hypothetical protein	0.0051	0.0311	0.3919
Echinococcus multilocularis	geminin	0.0164	0.127	0.6568
Trypanosoma cruzi	thymidine kinase, putative	0.1029	0.8632	1
Onchocerca volvulus		0.0027	0.0101	0.0167
Brugia malayi	Dihydrofolate reductase	0.0044	0.0248	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0081	0.023
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0271	0.0954

Activities

Activity type	Activity value	Assay description	Source	Reference
Decrease (functional)	= 9 %	Hypolipidemic activity, expressed as percent decrease in serum cholesterol in rat, at dosage of 100 mg for 7 days by Zak et al method	ChEMBL.	7359513
Decrease (functional)	= 26 %	In vivo hypolipidemic activity, expressed as percent decrease in Triglyceride in rat, at dosage of 100 mg for 7 days.	ChEMBL.	7359513

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: CHEMBL154912

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 267181