TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.236 | Formula: C18H17BrNO4-
H donors: 2 H acceptors: 1 LogP: 3.42 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(O)ccc2c1c1c3[C@H](C2)NCCc3cc2c1OCO2.[Br-]
InChi: 1S/C18H17NO4.BrH/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17;/h2-3,7,11,19-20H,4-6,8H2,1H3;1H/p-1/t11-;/m0./s1
InChiKey: YLVREAZYRKWQMQ-MERQFXBCSA-M

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
Loa Loa (eye worm)	hypothetical protein	0.5767	0.983	0.983
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0099	0.0097	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0097	0.0097
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Echinococcus multilocularis	X box binding protein 1	0.0323	0.0481	0.0481
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0099	0.0097	0.5
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0054	0.0054
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Loa Loa (eye worm)	apoptosis regulator protein	0.0093	0.0086	0.0086
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0099	0.0097	0.5
Leishmania major	hypothetical protein, conserved	0.0099	0.0097	0.0097
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0099	0.0097	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.5767	0.983	0.983
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2503	0.4225	0.4225
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0099	0.0097	1
Echinococcus granulosus	phosphoglycerate mutase	0.0099	0.0097	0.0097
Loa Loa (eye worm)	phosphoglycerate mutase	0.0099	0.0097	0.0097
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0099	0.0097	0.0097
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0099	0.0097	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0099	0.0097	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0099	0.0097	1
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.5866	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0099	0.0097	0.5
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0093	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0023	0.0023
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.5866	1	1
Treponema pallidum	phosphoglyceromutase	0.0099	0.0097	0.5
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Toxoplasma gondii	phosphoglycerate mutase	0.0099	0.0097	1
Echinococcus granulosus	phosphoglycerate mutase	0.0099	0.0097	0.0097
Leishmania major	phosphoglycerate mutase protein, putative	0.0099	0.0097	0.0097
Mycobacterium leprae	conserved hypothetical protein	0.0099	0.0097	0.5
Echinococcus granulosus	phosphoglycerate mutase	0.0099	0.0097	0.0097
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0099	0.0097	0.5
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0099	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0093	0.0086	0.0086
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0099	0.0097	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0099	0.0097	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.5866	1	1
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0099	0.0097	0.0097
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0074	0.0054	0.0054
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.0099	0.0097	0.0097
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0074	0.0054	0.5551
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.0099	0.0097	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.0097	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0074	0.0054	0.0054
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.3462	0.5872	1
Mycobacterium leprae	probable isochorismate synthase EntC	0.0099	0.0097	0.5
Loa Loa (eye worm)	hypothetical protein	0.5866	1	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0099	0.0097	0.0097
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0074	0.0054	0.0091
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Schistosoma mansoni	6-phosphofructokinase	0.5866	1	1
Onchocerca volvulus		0.5866	1	1
Entamoeba histolytica	phosphoglycerate mutase family protein. putative	0.0099	0.0097	0.0165
Schistosoma mansoni	phosphoglycerate mutase	0.0099	0.0097	0.0097
Echinococcus granulosus	phosphoglycerate mutase	0.0099	0.0097	0.0097
Plasmodium vivax	phosphoglucomutase-2, putative	0.0099	0.0097	1
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0099	0.0097	0.5
Schistosoma mansoni	apoptosis regulator bax	0.0093	0.0086	0.0086
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.5866	1	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0074	0.0054	0.0054
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2503	0.4225	0.4225
Plasmodium vivax	phosphoglycerate mutase, putative	0.0099	0.0097	1
Leishmania major	glycerolphosphate mutase, putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.5767	0.983	0.983
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0099	0.0097	0.0097
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0099	0.0097	0.0097
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0093	0.0086	0.0086
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0054	0.0054
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.5767	0.983	0.983
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0099	0.0097	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0099	0.0097	1
Trypanosoma brucei	phosphoglycerate mutase, putative	0.0099	0.0097	0.0097
Brugia malayi	phosphoglycerate mutase family protein	0.0099	0.0097	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0074	0.0054	0.0054
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0099	0.0097	0.0097
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.0099	0.0097	0.0097
Mycobacterium leprae	conserved hypothetical protein	0.0099	0.0097	0.5
Brugia malayi	phosphoglycerate mutase family protein	0.0099	0.0097	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0086	0.0086
Mycobacterium tuberculosis	Conserved protein	0.0099	0.0097	0.5
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0097	0.0097
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0099	0.0097	0.5
Plasmodium falciparum	phosphoglucomutase-2	0.0099	0.0097	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0099	0.0097	0.0097
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0023	0.2331
Leishmania major	phosphoglycerate mutase, putative	0.0099	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.3363	0.5702	0.5702
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0097	0.0097
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0093	0.0086	0.8897
Schistosoma mansoni	hypothetical protein	0.0093	0.0086	0.0086
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0093	0.0086	0.0086
Echinococcus granulosus	phosphoglycerate mutase	0.0099	0.0097	0.0097
Giardia lamblia	Hypothetical protein	0.3462	0.5872	0.5
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0099	0.0097	0.0165
Leishmania major	hypothetical protein, unknown function	0.0099	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Mycobacterium ulcerans	hypothetical protein	0.3462	0.5872	1
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Leishmania major	hypothetical protein, conserved	0.0099	0.0097	0.0097
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.2503	0.4225	0.4225
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0099	0.0097	1
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0099	0.0097	0.5
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0099	0.0097	0.0097
Mycobacterium tuberculosis	Conserved protein	0.0099	0.0097	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0099	0.0097	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0054	0.0054
Mycobacterium leprae	conserved hypothetical protein	0.0099	0.0097	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.0099	0.0097	0.0097
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0023	0.2331
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0097	0.0097
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0099	0.0097	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0099	0.0097	0.5
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0099	0.0097	0.5
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0099	0.0097	0.0097
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.3462	0.5872	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.0099	0.0097	0.0165
Echinococcus granulosus	X box binding protein 1	0.0323	0.0481	0.0481
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0099	0.0097	0.5
Schistosoma mansoni	hypothetical protein	0.0093	0.0086	0.0086
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.0099	0.0097	0.0097
Leishmania major	hypothetical protein, conserved	0.0099	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0323	0.0481	0.0481
Echinococcus multilocularis	phosphoglycerate mutase	0.0099	0.0097	0.0097
Schistosoma mansoni	phosphoglycerate mutase	0.0099	0.0097	0.0097
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0099	0.0097	1
Schistosoma mansoni	hypothetical protein	0.0099	0.0097	0.0097
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2503	0.4225	0.4225
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.0099	0.0097	0.0097
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0023	0.0023
Brugia malayi	UBASH3A protein homolog	0.0099	0.0097	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0099	0.0097	0.0097
Giardia lamblia	Hypothetical protein	0.3462	0.5872	0.5
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0074	0.0054	0.0054
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.5866	1	1
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0093	0.0086	0.0086
Trypanosoma brucei	glycerolphosphate mutase, putative	0.0099	0.0097	0.0097
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.5767	0.983	0.983
Schistosoma mansoni	hypothetical protein	0.0093	0.0086	0.0086
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.0099	0.0097	0.0097
Trichomonas vaginalis	conserved hypothetical protein	0.0099	0.0097	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Aggregation (functional)	= 0 %	Effect on platelet aggregation induced by collagen in washed rabbit platelet	ChEMBL.	10612588
Aggregation (functional)	= 60 %	Effect on platelet aggregation induced by arachidonic acid(AA) in washed rabbit platelet	ChEMBL.	10612588
Aggregation (functional)	= 91.6 %	Effect on platelet aggregation induced by platelet activating factor(PAF) in washed rabbit platelet	ChEMBL.	10612588
Aggregation (functional)	= 91.8 %	Effect on platelet aggregation induced by adenosine 5'-diphosphate (ADP) in washed rabbit platelet	ChEMBL.	10612588

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: 283864

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 187097