TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.312 | Formula: C20H24BrNO5
H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(/C=C/c2cccnc2)cc(c1OC)OC.COC(=O)CCBr
InChi: 1S/C16H17NO3.C4H7BrO2/c1-18-14-9-13(10-15(19-2)16(14)20-3)7-6-12-5-4-8-17-11-12;1-7-4(6)2-3-5/h4-11H,1-3H3;2-3H2,1H3/b7-6+;
InChiKey: GKCNQSQNYRLRGK-UHDJGPCESA-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	heat shock protein, putative	0.0063	0.0613	1
Plasmodium falciparum	heat shock protein 90	0.0063	0.0613	0.1243
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Treponema pallidum	heat shock protein 90	0.005	0.0394	0.5
Loa Loa (eye worm)	heat shock protein 90	0.0063	0.0613	0.0613
Entamoeba histolytica	heat shock protein 90, putative	0.0063	0.0613	0.5
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0236	0.3539	1
Trypanosoma cruzi	heat shock protein 90, putative	0.005	0.0394	0.0658
Trypanosoma cruzi	heat shock protein 85, putative	0.0063	0.0613	0.1307
Trypanosoma cruzi	heat shock protein 85, putative	0.0063	0.0613	0.1307
Trichomonas vaginalis	heat shock protein, putative	0.005	0.0394	0.4732
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0236	0.3539	1
Brugia malayi	heat shock protein 90	0.0063	0.0613	0.0613
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0096	0.1169	0.1169
Echinococcus multilocularis	dihydrofolate reductase	0.0616	1	1
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Loa Loa (eye worm)	dihydrofolate reductase	0.0616	1	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0236	0.3539	1
Schistosoma mansoni	heat shock protein	0.0063	0.0613	0.0206
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0616	1	1
Loa Loa (eye worm)	endoplasmin	0.0063	0.0613	0.0613
Trypanosoma cruzi	heat shock protein 85, putative	0.005	0.0394	0.0658
Trichomonas vaginalis	heat shock protein, putative	0.005	0.0394	0.4732
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0106	0.1338	0.1338
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0063	0.0613	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0089	0.1046	0.0658
Schistosoma mansoni	heat shock protein	0.0063	0.0613	0.0206
Loa Loa (eye worm)	glutamate receptor	0.0106	0.1338	0.1338
Schistosoma mansoni	endoplasmin	0.0063	0.0613	0.0206
Loa Loa (eye worm)	glutamate receptor	0.0042	0.0247	0.0247
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Echinococcus granulosus	metabotropic glutamate receptor 5	0.013	0.1754	0.1415
Trypanosoma cruzi	Heat shock protein 83, putative	0.0063	0.0613	0.1307
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0616	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0063	0.0613	0.1307
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0089	0.1046	0.0679
Echinococcus granulosus	dihydrofolate reductase	0.0616	1	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0089	0.1046	0.0679
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0121	0.1585	0.1219
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0236	0.3539	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.005	0.0394	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.0052	0.0416	0.0416
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0616	1	1
Echinococcus granulosus	heat shock protein 90	0.0063	0.0613	0.0228
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Schistosoma mansoni	endoplasmin	0.0063	0.0613	0.0206
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0236	0.3539	1
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.013	0.1754	0.1415
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Schistosoma mansoni	dihydrofolate reductase	0.0616	1	1
Echinococcus multilocularis	heat shock protein 90	0.0063	0.0613	0.0228
Trichomonas vaginalis	heat shock protein, putative	0.005	0.0394	0.4732
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Trypanosoma cruzi	heat shock protein 85, putative	0.0063	0.0613	0.1307
Brugia malayi	Endoplasmin precursor	0.0063	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.013	0.1754	0.1754
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Echinococcus multilocularis	heat shock protein	0.0063	0.0613	0.0228
Chlamydia trachomatis	dihydrofolate reductase	0.0616	1	0.5
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Leishmania major	heat shock protein 83-1	0.0063	0.0613	0.0696
Entamoeba histolytica	heat shock protein 90, putative	0.0063	0.0613	0.5
Echinococcus granulosus	heat shock protein	0.0063	0.0613	0.0228
Brugia malayi	Dihydrofolate reductase	0.0616	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0236	0.3539	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1825 uM	Inhibition of angiotensin I phosphorylation catalyzed by the protein-tyrosine kinase p56 lck partially purified from bovine thymus.	ChEMBL.	No reference
IC50 (binding)	> 1825 uM	Inhibition of angiotensin I phosphorylation catalyzed by the protein-tyrosine kinase p56 lck partially purified from bovine thymus.	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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 110995