TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.149 | Formula: C15H10BrNO3
H donors: 2 H acceptors: 3 LogP: 3.83 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Br/C=C\c1cc(O)cc2c1oc(n2)c1ccc(cc1)O
InChi: 1S/C15H10BrNO3/c16-6-5-10-7-12(19)8-13-14(10)20-15(17-13)9-1-3-11(18)4-2-9/h1-8,18-19H/b6-5-
InChiKey: LYKOIOVFPHLPCR-WAYWQWQTSA-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	estrogen receptor 2 (ER beta)	Starlite/ChEMBL	References
Homo sapiens	estrogen 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	hypothetical protein	estrogen receptor 2 (ER beta)	495 aa	418 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	acetylcholinesterase	0.14	0.2752	0.2546
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9D	0.0084	0.0056	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0237	0.0369	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Brugia malayi	Carboxylesterase family protein	0.14	0.2752	1
Loa Loa (eye worm)	hypothetical protein	0.14	0.2752	0.2752
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0084	0.0056	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0525	0.096	0.0703
Loa Loa (eye worm)	acetylcholinesterase 1	0.14	0.2752	0.2752
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Onchocerca volvulus		0.0237	0.0369	1
Onchocerca volvulus		0.0237	0.0369	1
Schistosoma mansoni	acetylcholinesterase	0.0237	0.0369	0.0315
Brugia malayi	Carboxylesterase family protein	0.0237	0.0369	0.1341
Brugia malayi	Carboxylesterase family protein	0.14	0.2752	1
Mycobacterium leprae	Possible lipase LipU	0.0084	0.0056	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0237	0.0369	0.0315
Brugia malayi	Carboxylesterase family protein	0.0237	0.0369	0.1341
Echinococcus granulosus	para nitrobenzyl esterase	0.0237	0.0369	0.0095
Loa Loa (eye worm)	hypothetical protein	0.4939	1	1
Echinococcus granulosus	acetylcholinesterase	0.14	0.2752	0.2546
Loa Loa (eye worm)	hypothetical protein	0.14	0.2752	0.2752
Echinococcus multilocularis	carboxylesterase 5A	0.14	0.2752	0.2546
Echinococcus granulosus	neuropeptide receptor A26	0.0525	0.096	0.0703
Echinococcus multilocularis	neuroligin	0.0237	0.0369	0.0095
Leishmania major	hypothetical protein, conserved	0.0084	0.0056	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.14	0.2752	0.2711
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.4939	1	1
Toxoplasma gondii	alpha/beta hydrolase fold domain-containing protein	0.0084	0.0056	0.5
Trypanosoma brucei	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0084	0.0056	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0237	0.0369	1
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0237	0.0369	0.0315
Trypanosoma cruzi	Alpha/beta hydrolase domain-containing protein	0.0084	0.0056	0.5
Onchocerca volvulus		0.0237	0.0369	1
Loa Loa (eye worm)	carboxylesterase	0.0237	0.0369	0.0369
Loa Loa (eye worm)	carboxylesterase	0.0237	0.0369	0.0369
Onchocerca volvulus		0.0237	0.0369	1
Loa Loa (eye worm)	carboxylesterase	0.14	0.2752	0.2752
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0237	0.0369	0.0095
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.4939	1	1
Echinococcus multilocularis	acetylcholinesterase	0.14	0.2752	0.2546
Schistosoma mansoni	gliotactin	0.0237	0.0369	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Brugia malayi	Carboxylesterase family protein	0.0237	0.0369	0.1341
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0237	0.0369	0.0315
Echinococcus granulosus	neuroligin	0.0237	0.0369	0.0095
Brugia malayi	hypothetical protein	0.0237	0.0369	0.1341
Echinococcus granulosus	carboxylesterase 5A	0.14	0.2752	0.2546
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0237	0.0369	1
Schistosoma mansoni	hypothetical protein	0.0191	0.0277	0.0222
Brugia malayi	aryl-acylamidase	0.0084	0.0056	0.0203
Echinococcus granulosus	BC026374 protein S09 family	0.0237	0.0369	0.0095
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0084	0.0056	0.5
Onchocerca volvulus		0.0237	0.0369	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0237	0.0369	1
Loa Loa (eye worm)	ammd protein	0.0084	0.0056	0.0056
Leishmania major	ecotin, putative	0.0084	0.0056	0.5
Trypanosoma cruzi	Isoprenylcysteine alpha-carbonyl methylesterase, putative	0.0084	0.0056	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0237	0.0369	1
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.4939	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0237	0.0369	1
Echinococcus multilocularis	acetylcholinesterase	0.14	0.2752	0.2546
Echinococcus multilocularis	para nitrobenzyl esterase	0.0237	0.0369	0.0095
Mycobacterium ulcerans	carboxylesterase, LipT	0.0237	0.0369	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0237	0.0369	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Treponema pallidum	N-acetylphosphinothricin-tripetide-deacetylase	0.0084	0.0056	0.5
Brugia malayi	Carboxylesterase family protein	0.0237	0.0369	0.1341
Echinococcus multilocularis	neuropeptide receptor A26	0.0525	0.096	0.0703
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0237	0.0369	0.0095
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0237	0.0369	0.0095
Echinococcus multilocularis	hormone sensitive lipase	0.4939	1	1
Echinococcus granulosus	neuropeptide s receptor	0.0525	0.096	0.0703
Loa Loa (eye worm)	aryl-acylamidase	0.0084	0.0056	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0369	0.0369
Schistosoma mansoni	hypothetical protein	0.0191	0.0277	0.0222

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45 nM	Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 45 nM	Inhibitory concentration against human ER beta expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 4652 nM	Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
IC50 (binding)	= 4652 nM	Inhibitory concentration against human ER alpha expressed in E. coli was determined using [3H]-17-beta-estradiol as radio ligand	ChEMBL.	15456246
Selectivity (binding)	= 10	Selectivity fold for estrogen receptor beta over estrogen receptor alpha	ChEMBL.	15456246
Selectivity (binding)	= 10	Selectivity fold for estrogen receptor beta over estrogen receptor alpha	ChEMBL.	15456246

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: CHEMBL188900

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 328898