TDR Targets

Basic information

Technical information

TDR Targets ID: 145719
Name: 3-bromo-5-hydroxy-4-methoxybenzoic acid
MW: 247.043 | Formula: C8H7BrO4
H donors: 2 H acceptors: 3 LogP: 1.76 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(O)cc(cc1Br)C(=O)O
InChi: 1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
InChiKey: XKPMZMJYQDNWDG-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

3-bromo-5-hydroxy-4-methoxy-benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thiopurine S-methyltransferase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00569 thiopurine S-methyltransferase [EC2.1.1.67], putative	Get druggable targets OG5_133342	All targets in OG5_133342
Trypanosoma cruzi	hypothetical protein	Get druggable targets OG5_133342	All targets in OG5_133342

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
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0085	0.1526	0.3797
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Brugia malayi	MH2 domain containing protein	0.0269	0.5448	0.6312
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0085	0.1526	1
Schistosoma mansoni	dep domain containing protein	0.0019	0.0114	0.0196
Brugia malayi	MH2 domain containing protein	0.0018	0.0107	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0379	0.779	0.9026
Brugia malayi	Smad1	0.0018	0.0107	0.0124
Schistosoma mansoni	hypothetical protein	0.0132	0.2537	0.4367
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0019	0.0114	0.0284
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0132	0.2537	0.294
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0085	0.1526	0.3797
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Schistosoma mansoni	dishevelled	0.0019	0.0114	0.0196
Echinococcus granulosus	smad	0.0018	0.0107	0.0267
Schistosoma mansoni	dishevelled	0.0019	0.0114	0.0196
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0114	0.0196
Brugia malayi	Isocitrate dehydrogenase	0.0085	0.1526	0.1768
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.4018	0.6916
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.4018	0.6916
Onchocerca volvulus		0.0019	0.0114	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0286	0.581	0.6732
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0114	0.0132
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0085	0.1526	0.3797
Schistosoma mansoni	smad	0.0018	0.0107	0.0185
Echinococcus granulosus	Smad4	0.0018	0.0107	0.0267
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0019	0.0114	0.0146
Schistosoma mansoni	hypothetical protein	0.0132	0.2537	0.4367
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0132	0.2537	0.6314
Loa Loa (eye worm)	TAR-binding protein	0.0202	0.4018	0.4656
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0085	0.1526	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0018	0.0107	0.0185
Loa Loa (eye worm)	transcription factor SMAD2	0.0269	0.5448	0.6312
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0085	0.1526	0.3797
Brugia malayi	MH2 domain containing protein	0.0018	0.0107	0.0124
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0202	0.4018	0.4656
Brugia malayi	MH1 domain containing protein	0.0018	0.0107	0.0124
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0019	0.0114	0.0196
Echinococcus granulosus	tar DNA binding protein	0.0202	0.4018	1
Mycobacterium ulcerans	methyltransferase	0.0055	0.0889	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0418	0.8631	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0018	0.0107	0.0124
Brugia malayi	hypothetical protein	0.0019	0.0114	0.0132
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0418	0.8631	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Brugia malayi	isocitrate dehydrogenase	0.0085	0.1526	0.1768
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0107	0.0185
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0418	0.8631	1
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0107	0.0185
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0018	0.0107	0.0124
Loa Loa (eye worm)	RNA binding protein	0.0202	0.4018	0.4656
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0013	0	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0085	0.1526	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Trypanosoma cruzi	Thiopurine S-methyltransferase (TPMT), putative	0.0055	0.0889	0.0889
Brugia malayi	regulator of G-protein signaling egl-10	0.0019	0.0114	0.0132
Brugia malayi	DIX domain containing protein	0.0019	0.0114	0.0132
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0132	0.2537	0.294
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.4018	0.6916
Brugia malayi	latrophilin 2 splice variant baaae	0.0286	0.581	0.6732
Trypanosoma cruzi	Thiopurine S-methyltransferase (TPMT), putative	0.0055	0.0889	0.0889
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0085	0.1526	1
Schistosoma mansoni	smad1 5 8 and	0.0018	0.0107	0.0185
Brugia malayi	TAR-binding protein	0.0202	0.4018	0.4656
Echinococcus multilocularis	Smad4	0.0018	0.0107	0.0267
Echinococcus multilocularis	smad	0.0018	0.0107	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0132	0.2537	0.294
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0114	0.0284
Echinococcus granulosus	segment polarity protein dishevelled	0.0019	0.0114	0.0284
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0114	0.0284
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0085	0.1526	0.1768
Schistosoma mansoni	z-protein (S1r protein)	0.0019	0.0114	0.0196
Toxoplasma gondii	isocitrate dehydrogenase	0.0085	0.1526	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.4018	0.6916
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0018	0.0107	0.0267
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0085	0.1526	0.1526
Brugia malayi	RNA binding protein	0.0202	0.4018	0.4656
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0013	0	0.5
Echinococcus multilocularis	segment polarity protein dishevelled	0.0019	0.0114	0.0284
Schistosoma mansoni	hypothetical protein	0.0132	0.2537	0.4367
Echinococcus multilocularis	segment polarity protein dishevelled	0.0019	0.0114	0.0284
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0132	0.2537	0.6314
Schistosoma mansoni	hypothetical protein	0.0286	0.581	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0114	0.0132
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0019	0.0114	0.0284
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0418	0.8631	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0085	0.1526	0.3797
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0114	0.0132
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0085	0.1526	0.1526
Toxoplasma gondii	isocitrate dehydrogenase	0.0085	0.1526	1
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0019	0.0114	0.0132
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0132	0.2537	0.6314
Loa Loa (eye worm)	MH2 domain-containing protein	0.0269	0.5448	0.6312
Schistosoma mansoni	Smad4	0.0018	0.0107	0.0185
Entamoeba histolytica	hypothetical protein	0.0013	0	0.5
Echinococcus granulosus	GPCR family 2	0.0132	0.2537	0.6314
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.4018	0.6916
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0085	0.1526	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0114	0.0284
Echinococcus granulosus	segment polarity protein dishevelled	0.0019	0.0114	0.0284
Brugia malayi	RNA recognition motif domain containing protein	0.0202	0.4018	0.4656
Brugia malayi	MH1 domain containing protein	0.0018	0.0107	0.0124
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0114	0.0284
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0018	0.0107	0.0267
Echinococcus multilocularis	tar DNA binding protein	0.0202	0.4018	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0085	0.1526	1
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Brugia malayi	hypothetical protein	0.0019	0.0114	0.0132
Echinococcus multilocularis	GPCR, family 2	0.0132	0.2537	0.6314
Brugia malayi	N-terminal motif family protein	0.0379	0.779	0.9026
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Loa Loa (eye worm)	DIX domain-containing protein	0.0019	0.0114	0.0132
Schistosoma mansoni	hypothetical protein	0.0132	0.2537	0.4367
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0132	0.2537	0.6314
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0019	0.0114	0.0132
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0379	0.779	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0018	0.0107	0.0267
Brugia malayi	Latrophilin receptor protein 2	0.0132	0.2537	0.294
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0085	0.1526	0.2626
Echinococcus granulosus	mothers against decapentaplegic 5	0.0018	0.0107	0.0267
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0013	0	0.5
Loa Loa (eye worm)	Smad1	0.0018	0.0107	0.0124
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0085	0.1526	0.3797
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0019	0.0114	0.0132

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.52	Inhibition of purified human kidney thiopurine methyltransferase (TPMT)	ChEMBL.	3950915
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against human A549 cells by MTT assay	ChEMBL.	15217289
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against human BGC823 cells by MTT assay	ChEMBL.	15217289
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against human MCF7 cells by MTT assay	ChEMBL.	15217289
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against human Bel7402 cells by MTT assay	ChEMBL.	15217289
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against human HCT8 cells by MTT assay	ChEMBL.	15217289
Inhibition (binding)	C 0	Ability to inhibit Catechol O-methyltransferase from rat liver at a concentration of 1 mM. Inhibition pattern was reported; Competitive kinetics	ChEMBL.	7069704
Kis (binding)	= 340 uM	Ability to inhibit Catechol O-methyltransferase from rat liver. kinetic inhibition Kis constant was reported	ChEMBL.	7069704
Kis (binding)	= 340 uM	Ability to inhibit Catechol O-methyltransferase from rat liver. kinetic inhibition Kis constant was reported	ChEMBL.	7069704
MIC (functional)	> 100 ug ml-1	Antimicrobial activity against Escherichia coli	ChEMBL.	15217289
MIC (functional)	> 100 ug ml-1	Antimicrobial activity against Candida albicans	ChEMBL.	15217289
pI50 (binding)	= 5.52	Inhibition of purified human kidney thiopurine methyltransferase (TPMT)	ChEMBL.	3950915

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15217289

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: CHEMBL89826
PubChem: 12928010

Bibliographic References

2 literature references were 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 145719