TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.213 | Formula: C18H15BrO5
H donors: 1 H acceptors: 2 LogP: 3.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[C@@H]1COc2c1cc1OC[C@@H](Oc1c2)c1cccc(c1)Br
InChi: 1S/C18H15BrO5/c19-12-3-1-2-10(4-12)17-9-23-15-6-13-11(5-18(20)21)8-22-14(13)7-16(15)24-17/h1-4,6-7,11,17H,5,8-9H2,(H,20,21)/t11-,17-/m1/s1
InChiKey: HHYQZGIHLQZUAH-PIGZYNQJSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	free fatty acid receptor 1	Starlite/ChEMBL	References

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	0.0248	0.0894	0.0894
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Echinococcus granulosus	fibroblast growth factor receptor 4	0.1777	0.9669	1
Trichomonas vaginalis	adenylate cyclase type, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	TK protein kinase	0.1835	1	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Echinococcus multilocularis	Immunoglobulin	0.0164	0.041	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0562	0.0562
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0191	0.0562	0.0409
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0164	0.041	0.0248
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Schistosoma mansoni	nephrin	0.0222	0.0741	0.0657
Trichomonas vaginalis	adenylate cyclase type, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0123	0.0174	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0376	0.1629	0.0913
Echinococcus granulosus	defective proboscis extension response	0.0164	0.041	0.0248
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type vIII, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase beta 2 subunit, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0894	0.0894
Schistosoma mansoni	voltage-gated potassium channel	0.0123	0.0174	0.0064
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0164	0.041	0.0311
Trichomonas vaginalis	guanylate cyclase beta 1 subunit, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Echinococcus granulosus	roundabout 2	0.0248	0.0894	0.0758
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Echinococcus multilocularis	roundabout 2	0.0248	0.0894	0.0758
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0509	0.2392	0.2392
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	intestinal guanylate cyclase, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Echinococcus granulosus	twitchin	0.023	0.0789	0.0648
Echinococcus multilocularis	fibroblast growth factor receptor 4	0.1777	0.9669	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Echinococcus multilocularis	basic fibroblast growth factor receptor 1 A	0.1777	0.9669	1
Trichomonas vaginalis	adenylate cyclase type VI, putative	0.0123	0.0174	0.5
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.123	0.6527	0.6527
Trichomonas vaginalis	adenylate cyclase type, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.041	0.041
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0123	0.0174	0.0064
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0123	0.0174	0.5
Schistosoma mansoni	hypothetical protein	0.0123	0.0174	0.0064
Brugia malayi	hypothetical protein	0.0164	0.041	0.024
Echinococcus multilocularis	Immunoglobulin	0.0164	0.041	0.0248
Echinococcus granulosus	basic fibroblast growth factor receptor 1 A	0.1777	0.9669	1
Schistosoma mansoni	voltage-gated potassium channel	0.0123	0.0174	0.0064
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Schistosoma mansoni	tyrosine kinase	0.1777	0.9669	1
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0164	0.041	0.0311
Schistosoma mansoni	voltage-gated potassium channel	0.0123	0.0174	0.0064
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Schistosoma mansoni	vesicular amine transporter	0.0164	0.041	0.0311
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0509	0.2392	0.2257
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0164	0.041	0.024
Schistosoma mansoni	voltage-gated potassium channel	0.0123	0.0174	0.0064
Echinococcus multilocularis	neuroglian	0.0222	0.0741	0.0597
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0131	0.0222	0.5
Schistosoma mansoni	cell adhesion molecule	0.0191	0.0562	0.047
Mycobacterium leprae	Possible transporter protein	0.0123	0.0174	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.0123	0.0174	0.0064
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylyl cyclase type V, putative	0.0123	0.0174	0.5
Echinococcus granulosus	Immunoglobulin	0.0164	0.041	0.0248
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Onchocerca volvulus		0.123	0.6527	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0123	0.0174	0.5
Brugia malayi	Fibronectin type III domain containing protein	0.0164	0.041	0.024
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0174	0.5
Echinococcus granulosus	neuroglian	0.0222	0.0741	0.0597
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0123	0.0174	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0123	0.0174	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 111.1 nM	Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay	ChEMBL.	23582779
Emax (binding)	= 105 %	Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay relative to TAK-875	ChEMBL.	23582779

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: CHEMBL2381283

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 1767164