TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 265.103 | Formula: C12H9BrO2
H donors: 0 H acceptors: 1 LogP: 3.12 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Brc1coc(=O)c(c1)Cc1ccccc1
InChi: 1S/C12H9BrO2/c13-11-7-10(12(14)15-8-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChiKey: JAZPTGQNQXEBFV-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

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)	intermediate filament protein	0.0029	0.0175	0.6033
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0039	0.029	0.0799
Echinococcus multilocularis	musashi	0.0029	0.0175	0.0175
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1408	0.1552
Trypanosoma brucei	unspecified product	0.0021	0.0079	0.0276
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0756	0.8642	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0039	0.029	0.029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Brugia malayi	exodeoxyribonuclease III family protein	0.0039	0.029	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0175	0.6033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.1408	0.1408
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.029	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0039	0.029	0.5
Echinococcus granulosus	dna polymerase eta	0.0021	0.0079	0.0091
Echinococcus granulosus	lamin dm0	0.0029	0.0175	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0079	0.2717
Echinococcus granulosus	lamin	0.0029	0.0175	0.0202
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.029	0.0799
Giardia lamblia	Deoxynucleoside kinase	0.0374	0.4185	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0039	0.029	0.0514
Schistosoma mansoni	thymidine kinase	0.0756	0.8642	1
Schistosoma mansoni	ap endonuclease	0.0039	0.029	0.0247
Trypanosoma cruzi	thymidine kinase, putative	0.0248	0.272	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0039	0.029	0.0335
Toxoplasma gondii	exonuclease III APE	0.0039	0.029	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0018	0.0619
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.029	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0079	0.0079
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0079	0.0276
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	thymidine kinase	0.0756	0.8642	0.8642
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.272	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0079	0.2236
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0169	0.582
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0079	0.2717
Onchocerca volvulus		0.0029	0.0175	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0039	0.029	1
Giardia lamblia	Thymidine kinase	0.0248	0.272	0.6432
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.272	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0039	0.029	0.0799
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.1291	0.1291
Onchocerca volvulus		0.0029	0.0175	0.5
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0039	0.029	0.5
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0079	0.0091
Brugia malayi	intermediate filament protein	0.0029	0.0175	0.5771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Echinococcus granulosus	intermediate filament protein	0.0029	0.0175	0.0202
Echinococcus multilocularis	lamin dm0	0.0029	0.0175	0.0175
Schistosoma mansoni	hypothetical protein	0.0051	0.0434	0.0415
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Schistosoma mansoni	ap endonuclease	0.0039	0.029	0.0247
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0039	0.029	0.0799
Trichomonas vaginalis	thymidine kinase, putative	0.0248	0.272	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0039	0.029	0.1053
Echinococcus multilocularis	thymidine kinase	0.0756	0.8642	0.8642
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0039	0.029	0.0799
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1408	0.1552
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.029	0.0799
Trypanosoma cruzi	thymidine kinase, putative	0.0248	0.272	1
Trypanosoma brucei	thymidine kinase	0.0248	0.272	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0079	0.0079
Schistosoma mansoni	lamin	0.0029	0.0175	0.0112
Schistosoma mansoni	lamin	0.0029	0.0175	0.0112
Echinococcus multilocularis	lamin	0.0029	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0175	0.6033
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0079	0.0276
Echinococcus multilocularis	transfer RNA-Ile	0.0756	0.8642	0.8642
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0079	0.2236
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0175	0.5771
Echinococcus granulosus	thymidine kinase	0.0756	0.8642	1
Leishmania major	thymidine kinase, putative	0.0248	0.272	1
Entamoeba histolytica	thymidine kinase, putative	0.0248	0.272	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0039	0.029	1
Echinococcus granulosus	thymidine kinase	0.0756	0.8642	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0079	0.0091
Schistosoma mansoni	hypothetical protein	0.0125	0.1291	0.1416
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0039	0.029	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0175	0.0112
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.1291	0.1494

Activities

Activity type	Activity value	Assay description	Source	Reference
I/E (binding)		Inactivation efficiency (I/E) was determined by incubating different ratios of pyrone and chymotrypsin for 18 h and then assaying the surviving enzyme activity; NI=No inactivation	ChEMBL.	3735315
I/E (binding)	NI 0	Inactivation efficiency (I/E) was determined by incubating different ratios of pyrone and chymotrypsin for 18 h and then assaying the surviving enzyme activity; NI=No inactivation	ChEMBL.	3735315
K inact (binding)	min-1	Inactivation rate constant (kinact) was determined by exposing Chymotrypsinogen to different concentrations of the purone and periodically diluting aliquots into an assay medium containing one of the chromogenic substrates; NI=No inactivation	ChEMBL.	3735315
K inact (binding)	NI 0 min-1	Inactivation rate constant (kinact) was determined by exposing Chymotrypsinogen to different concentrations of the purone and periodically diluting aliquots into an assay medium containing one of the chromogenic substrates; NI=No inactivation	ChEMBL.	3735315
Ki (binding)	= 687 uM	Compound was tested for inhibition against alpha-chymotrypsin using N-acetyl tyrosine p-nitrophenyl ester	ChEMBL.	3735315
Ki (binding)	= 687 uM	Compound was tested for inhibition against alpha-chymotrypsin using N-acetyl tyrosine p-nitrophenyl ester	ChEMBL.	3735315

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: CHEMBL289814

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 50708