TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.186 | Formula: C14H16BrNO2
H donors: 1 H acceptors: 0 LogP: 3.1 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(Br)c2c(c1)c(co2)C1CCCNC1
InChi: 1S/C14H16BrNO2/c1-17-10-5-11-12(9-3-2-4-16-7-9)8-18-14(11)13(15)6-10/h5-6,8-9,16H,2-4,7H2,1H3
InChiKey: CPANZPWRXYXXAN-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0258	0.0794
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.0811	0.2497
Echinococcus multilocularis	cysteine protease	0.0044	0.0811	0.0811
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0811	0.0811
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0811	0.2497
Onchocerca volvulus		0.0044	0.0811	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.0811	0.1849
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0258	0.0794
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0811	0.2497
Giardia lamblia	Hypothetical protein	0.0108	0.3248	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.0811	0.1849
Onchocerca volvulus		0.0044	0.0811	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Toxoplasma gondii	prefoldin subunit 6, putative	0.0108	0.3248	1
Echinococcus multilocularis	prefoldin subunit 6	0.0108	0.3248	0.3248
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Onchocerca volvulus		0.0044	0.0811	1
Brugia malayi	cathepsin L-like precursor	0.003	0.0258	0.0794
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0811	0.0811
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.0811	0.0811
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0811	1
Loa Loa (eye worm)	cysteine protease	0.0044	0.0811	0.1849
Schistosoma mansoni	hypothetical protein	0.0108	0.3248	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Leishmania major	prefoldin subunit, putative	0.0108	0.3248	0.2652
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0811	0.2497
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Entamoeba histolytica	prefoldin subunit 6, putative	0.0108	0.3248	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.0811	0.2497
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0258	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0811	0.1849
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0286	1	1
Loa Loa (eye worm)	ctsf protein	0.0044	0.0811	0.1849
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0811	0.2497
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.0811	0.2497
Brugia malayi	KE2 family protein	0.0108	0.3248	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Plasmodium vivax	vivapain-2	0.0044	0.0811	0.2497
Echinococcus granulosus	cathepsin l1	0.003	0.0258	0.0258
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Onchocerca volvulus		0.0044	0.0811	1
Trypanosoma brucei	prefoldin subunit, putative	0.0108	0.3248	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.0811	0.0811
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0258	0.0794
Echinococcus multilocularis	cysteine protease	0.0044	0.0811	0.0811
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Brugia malayi	Cathepsin L-like precursor	0.0044	0.0811	0.2497
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.0811	0.2497
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.0811	0.2497
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.0811	0.0811
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.3248	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Onchocerca volvulus		0.0044	0.0811	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0258	0.0794
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.0811	1
Brugia malayi	Cathepsin L-like precursor	0.003	0.0258	0.0794
Plasmodium vivax	vivapain-2	0.0044	0.0811	0.2497
Plasmodium vivax	prefoldin subunit 6, putative	0.0108	0.3248	1
Echinococcus granulosus	prefoldin subunit 6	0.0108	0.3248	0.3248
Plasmodium falciparum	prefoldin subunit 6, putative	0.0108	0.3248	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0811	0.2497
Brugia malayi	Cathepsin L-like precursor	0.003	0.0258	0.0794
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Echinococcus multilocularis	sodium channel protein	0.0286	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.0811	0.0811
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0108	0.3248	1
Entamoeba histolytica	cysteine protease, putative	0.0044	0.0811	0.2497
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Loa Loa (eye worm)	fibroinase	0.0044	0.0811	0.1849
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Onchocerca volvulus		0.0044	0.0811	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0286	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0258	0.0794
Onchocerca volvulus		0.0044	0.0811	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma cruzi	prefoldin subunit, putative	0.0108	0.3248	1
Echinococcus granulosus	cathepsin l1	0.0044	0.0811	0.0811
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.0811	0.2497
Trypanosoma cruzi	prefoldin subunit, putative	0.0108	0.3248	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.0811	0.2497

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate.	ChEMBL.	No reference
IC50 (binding)	> 1000 nM	In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.	ChEMBL.	No reference

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: 121813

Bibliographic References

No literature references available for this target.

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Detailed information for compound 21486